From a78bad0dc41e326908a8fb554dd7524046bb4098 Mon Sep 17 00:00:00 2001 From: Teodoro Laino Date: Wed, 21 Feb 2007 19:15:35 +0000 Subject: [PATCH] S-Wave Gaussian Expansion library (GEEP). More regtests. clean and reorganized the directory of QMMM regtests in order to avoid multiple copies of same files. svn-origin-rev: 5805 --- src/input_constants.F | 1 + src/input_cp2k_qmmm.F | 13 +- src/qmmm_electrostatic_methods.F | 5 +- src/qmmm_elpot.F | 48 +- src/qmmm_gaussian_data.F | 206 + src/qmmm_gaussian_init.F | 20 +- src/qmmm_gaussian_input.F | 464 +- src/qmmm_init.F | 4 +- src/qmmm_methods.F | 9 +- src/qmmm_per_elpot.F | 23 +- src/qmmm_pw_grid.F | 5 +- src/qs_ks_qmmm_methods.F | 5 +- tests/QMMM/QS/{regtest-1 => }/BASIS_SET | 0 tests/QMMM/QS/{regtest-1 => }/FAKE_POTENTIAL | 0 tests/QMMM/QS/{regtest-4 => }/GTH_BASIS_SETS | 40 +- tests/QMMM/QS/{regtest-1 => }/MM_POTENTIAL | 0 tests/QMMM/QS/{regtest-1 => }/POTENTIAL | 0 tests/QMMM/QS/regtest-1/Ar-qmmm.inp | 5 +- tests/QMMM/QS/regtest-1/GTH_BASIS_SETS | 1442 ------ tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp | 12 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp | 12 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-grid-1.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-grid-2.inp | 5 +- tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp | 12 +- .../H2O-qmmm-gauss-14-geep-10.inp | 4 +- .../H2O-qmmm-gauss-14-geep-11.inp | 4 +- .../H2O-qmmm-gauss-14-geep-12.inp | 4 +- .../H2O-qmmm-gauss-14-geep-13.inp | 4 +- .../H2O-qmmm-gauss-14-geep-14.inp | 4 +- .../H2O-qmmm-gauss-14-geep-15.inp | 4 +- .../H2O-qmmm-gauss-14-geep-16.inp | 4 +- .../H2O-qmmm-gauss-14-geep-17.inp | 4 +- .../H2O-qmmm-gauss-14-geep-18.inp | 4 +- .../H2O-qmmm-gauss-14-geep-2.inp | 4 +- .../H2O-qmmm-gauss-14-geep-3.inp | 4 +- .../H2O-qmmm-gauss-14-geep-4.inp | 4 +- .../H2O-qmmm-gauss-14-geep-5.inp | 4 +- .../H2O-qmmm-gauss-14-geep-6.inp | 4 +- .../H2O-qmmm-gauss-14-geep-7.inp | 4 +- .../H2O-qmmm-gauss-14-geep-8.inp | 4 +- .../H2O-qmmm-gauss-14-geep-9.inp | 4 +- .../{regtest-2 => regtest-2-erf}/TEST_FILES | 2 - .../TEST_FILES_RESET | 0 .../QMMM/QS/{regtest-2 => regtest-2-erf}/tidy | 0 .../H2O-qmmm-gauss-14-geep-10.inp | 143 + .../H2O-qmmm-gauss-14-geep-11.inp | 143 + .../H2O-qmmm-gauss-14-geep-12.inp | 143 + .../H2O-qmmm-gauss-14-geep-13.inp | 143 + .../H2O-qmmm-gauss-14-geep-14.inp | 143 + .../H2O-qmmm-gauss-14-geep-15.inp | 143 + .../H2O-qmmm-gauss-14-geep-16.inp | 143 + .../H2O-qmmm-gauss-14-geep-17.inp | 143 + .../H2O-qmmm-gauss-14-geep-18.inp | 143 + .../H2O-qmmm-gauss-14-geep-2.inp | 143 + .../H2O-qmmm-gauss-14-geep-3.inp | 143 + .../H2O-qmmm-gauss-14-geep-4.inp | 143 + .../H2O-qmmm-gauss-14-geep-5.inp | 143 + .../H2O-qmmm-gauss-14-geep-6.inp | 143 + .../H2O-qmmm-gauss-14-geep-7.inp | 143 + .../H2O-qmmm-gauss-14-geep-8.inp | 143 + .../H2O-qmmm-gauss-14-geep-9.inp | 143 + tests/QMMM/QS/regtest-2-swave/TEST_FILES | 23 + .../QMMM/QS/regtest-2-swave/TEST_FILES_RESET | 0 tests/QMMM/QS/regtest-2-swave/tidy | 18 + tests/QMMM/QS/regtest-2/2H2O.pdb | 8 - tests/QMMM/QS/regtest-2/2H2O.pot | 76 - tests/QMMM/QS/regtest-2/2H2O.psf | 34 - tests/QMMM/QS/regtest-2/BASIS_SET | 3992 ----------------- tests/QMMM/QS/regtest-2/C11H24.pdb | 38 - tests/QMMM/QS/regtest-2/FAKE_POTENTIAL | 27 - tests/QMMM/QS/regtest-2/GTH_BASIS_SETS | 1442 ------ tests/QMMM/QS/regtest-2/MM_POTENTIAL | 36 - tests/QMMM/QS/regtest-2/POTENTIAL | 2366 ---------- tests/QMMM/QS/regtest-2/butane.pdb | 15 - tests/QMMM/QS/regtest-2/butane.pot | 44 - tests/QMMM/QS/regtest-2/sio2.psf | 186 - tests/QMMM/QS/regtest-3/2H2O.pdb | 8 - tests/QMMM/QS/regtest-3/2H2O.pot | 76 - tests/QMMM/QS/regtest-3/2H2O.psf | 34 - tests/QMMM/QS/regtest-3/BASIS_SET | 3992 ----------------- .../QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp | 10 +- tests/QMMM/QS/regtest-3/C11H24.pdb | 38 - .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp | 4 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp | 9 +- .../QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp | 9 +- tests/QMMM/QS/regtest-3/C4H10-qmmm-grid-8.inp | 9 +- tests/QMMM/QS/regtest-3/FAKE_POTENTIAL | 27 - tests/QMMM/QS/regtest-3/GTH_BASIS_SETS | 1442 ------ tests/QMMM/QS/regtest-3/MM_POTENTIAL | 36 - tests/QMMM/QS/regtest-3/POTENTIAL | 2366 ---------- tests/QMMM/QS/regtest-3/TEST_FILES | 2 + tests/QMMM/QS/regtest-3/butane.pdb | 15 - tests/QMMM/QS/regtest-3/butane.pot | 44 - tests/QMMM/QS/regtest-3/constr.inp | 10 +- tests/QMMM/QS/regtest-3/constr_hb_mm.inp | 10 +- tests/QMMM/QS/regtest-3/constr_hb_qm.inp | 10 +- tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp | 8 +- tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp | 8 +- tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp | 8 +- tests/QMMM/QS/regtest-3/sio2.psf | 186 - .../{regtest-2 => regtest-3}/water_3_dist.inp | 7 +- tests/QMMM/QS/regtest-4/2H2O.pdb | 8 - tests/QMMM/QS/regtest-4/2H2O.pot | 76 - tests/QMMM/QS/regtest-4/2H2O.psf | 34 - tests/QMMM/QS/regtest-4/BASIS_SET | 3992 ----------------- tests/QMMM/QS/regtest-4/C11H24.pdb | 38 - tests/QMMM/QS/regtest-4/FAKE_POTENTIAL | 27 - tests/QMMM/QS/regtest-4/MM_POTENTIAL | 36 - tests/QMMM/QS/regtest-4/POTENTIAL | 2366 ---------- tests/QMMM/QS/regtest-4/acn-conn-1.inp | 11 +- tests/QMMM/QS/regtest-4/acn-qmmm-re.inp | 9 +- tests/QMMM/QS/regtest-4/butane.pdb | 15 - tests/QMMM/QS/regtest-4/butane.pot | 44 - tests/QMMM/QS/regtest-4/crys_per_qmmm.inp | 5 +- .../QMMM/QS/regtest-4/crys_per_qmmm_anal.inp | 5 +- .../QMMM/QS/regtest-4/crys_per_qmmm_none.inp | 5 +- .../QMMM/QS/regtest-4/crys_per_qmmm_spln.inp | 5 +- tests/QMMM/QS/regtest-4/sio2.psf | 186 - tests/QMMM/QS/regtest-gapw/BASIS_SET | 3992 ----------------- .../regtest-gapw/C11H24-qmmmgapw-gauss-0.inp | 10 +- .../C11H24-qmmmgapwall-gauss-0.inp | 10 +- tests/QMMM/QS/regtest-gapw/C11H24.pdb | 38 - tests/QMMM/QS/regtest-gapw/GTH_BASIS_SETS | 1442 ------ .../QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp | 5 +- tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_0.83 | 1313 ------ tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_1.51 | 1313 ------ tests/QMMM/QS/regtest-gapw/MM_POTENTIAL | 36 - tests/QMMM/QS/regtest-gapw/POTENTIAL | 2366 ---------- tests/QMMM/QS/regtest-gapw/butane.pot | 44 - .../QS/{regtest-1 => sample_pdb}/2H2O.pdb | 0 .../QS/{regtest-1 => sample_pdb}/C11H24.pdb | 0 .../QS/{regtest-1 => sample_pdb}/butane.pdb | 0 .../solvated_system.pdb | 0 .../solvated_system2.pdb | 0 .../QS/{regtest-1 => sample_pot}/2H2O.pot | 0 .../QMMM/QS/{regtest-4 => sample_pot}/acn.pot | 0 .../QS/{regtest-1 => sample_pot}/butane.pot | 0 .../QS/{regtest-1 => sample_psf}/2H2O.psf | 0 .../QS/{regtest-1 => sample_psf}/sio2.psf | 0 tests/TEST_DIRS | 3 +- 165 files changed, 3484 insertions(+), 35621 deletions(-) rename tests/QMMM/QS/{regtest-1 => }/BASIS_SET (100%) rename tests/QMMM/QS/{regtest-1 => }/FAKE_POTENTIAL (100%) rename tests/QMMM/QS/{regtest-4 => }/GTH_BASIS_SETS (98%) rename tests/QMMM/QS/{regtest-1 => }/MM_POTENTIAL (100%) rename tests/QMMM/QS/{regtest-1 => }/POTENTIAL (100%) delete mode 100644 tests/QMMM/QS/regtest-1/GTH_BASIS_SETS rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-10.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-11.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-12.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-13.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-14.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-15.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-16.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-17.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-18.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-2.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-3.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-4.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-5.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-6.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-7.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-8.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/H2O-qmmm-gauss-14-geep-9.inp (97%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/TEST_FILES (95%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/TEST_FILES_RESET (100%) rename tests/QMMM/QS/{regtest-2 => regtest-2-erf}/tidy (100%) create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp create mode 100644 tests/QMMM/QS/regtest-2-swave/TEST_FILES create mode 100644 tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET create mode 100644 tests/QMMM/QS/regtest-2-swave/tidy delete mode 100644 tests/QMMM/QS/regtest-2/2H2O.pdb delete mode 100644 tests/QMMM/QS/regtest-2/2H2O.pot delete mode 100644 tests/QMMM/QS/regtest-2/2H2O.psf delete mode 100644 tests/QMMM/QS/regtest-2/BASIS_SET delete mode 100644 tests/QMMM/QS/regtest-2/C11H24.pdb delete mode 100644 tests/QMMM/QS/regtest-2/FAKE_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-2/GTH_BASIS_SETS delete mode 100644 tests/QMMM/QS/regtest-2/MM_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-2/POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-2/butane.pdb delete mode 100644 tests/QMMM/QS/regtest-2/butane.pot delete mode 100644 tests/QMMM/QS/regtest-2/sio2.psf delete mode 100644 tests/QMMM/QS/regtest-3/2H2O.pdb delete mode 100644 tests/QMMM/QS/regtest-3/2H2O.pot delete mode 100644 tests/QMMM/QS/regtest-3/2H2O.psf delete mode 100644 tests/QMMM/QS/regtest-3/BASIS_SET delete mode 100644 tests/QMMM/QS/regtest-3/C11H24.pdb delete mode 100644 tests/QMMM/QS/regtest-3/FAKE_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-3/GTH_BASIS_SETS delete mode 100644 tests/QMMM/QS/regtest-3/MM_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-3/POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-3/butane.pdb delete mode 100644 tests/QMMM/QS/regtest-3/butane.pot delete mode 100644 tests/QMMM/QS/regtest-3/sio2.psf rename tests/QMMM/QS/{regtest-2 => regtest-3}/water_3_dist.inp (92%) delete mode 100644 tests/QMMM/QS/regtest-4/2H2O.pdb delete mode 100644 tests/QMMM/QS/regtest-4/2H2O.pot delete mode 100644 tests/QMMM/QS/regtest-4/2H2O.psf delete mode 100644 tests/QMMM/QS/regtest-4/BASIS_SET delete mode 100644 tests/QMMM/QS/regtest-4/C11H24.pdb delete mode 100644 tests/QMMM/QS/regtest-4/FAKE_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-4/MM_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-4/POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-4/butane.pdb delete mode 100644 tests/QMMM/QS/regtest-4/butane.pot delete mode 100644 tests/QMMM/QS/regtest-4/sio2.psf delete mode 100644 tests/QMMM/QS/regtest-gapw/BASIS_SET delete mode 100644 tests/QMMM/QS/regtest-gapw/C11H24.pdb delete mode 100644 tests/QMMM/QS/regtest-gapw/GTH_BASIS_SETS delete mode 100644 tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_0.83 delete mode 100644 tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_1.51 delete mode 100644 tests/QMMM/QS/regtest-gapw/MM_POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-gapw/POTENTIAL delete mode 100644 tests/QMMM/QS/regtest-gapw/butane.pot rename tests/QMMM/QS/{regtest-1 => sample_pdb}/2H2O.pdb (100%) rename tests/QMMM/QS/{regtest-1 => sample_pdb}/C11H24.pdb (100%) rename tests/QMMM/QS/{regtest-1 => sample_pdb}/butane.pdb (100%) rename tests/QMMM/QS/{regtest-4 => sample_pdb}/solvated_system.pdb (100%) rename tests/QMMM/QS/{regtest-4 => sample_pdb}/solvated_system2.pdb (100%) rename tests/QMMM/QS/{regtest-1 => sample_pot}/2H2O.pot (100%) rename tests/QMMM/QS/{regtest-4 => sample_pot}/acn.pot (100%) rename tests/QMMM/QS/{regtest-1 => sample_pot}/butane.pot (100%) rename tests/QMMM/QS/{regtest-1 => sample_psf}/2H2O.psf (100%) rename tests/QMMM/QS/{regtest-1 => sample_psf}/sio2.psf (100%) diff --git a/src/input_constants.F b/src/input_constants.F index 23a57c9b96..b9fb10a083 100644 --- a/src/input_constants.F +++ b/src/input_constants.F @@ -307,6 +307,7 @@ MODULE input_constants INTEGER, PARAMETER, PUBLIC :: do_qmmm_none=0,& do_qmmm_grid=1,& do_qmmm_gauss=2,& + do_qmmm_swave=3,& do_qmmm_link_imomm=1,& do_qmmm_link_gho=2,& do_qmmm_link_pseudo=3,& diff --git a/src/input_cp2k_qmmm.F b/src/input_cp2k_qmmm.F index 203a08f662..a8f56e9ba6 100644 --- a/src/input_cp2k_qmmm.F +++ b/src/input_cp2k_qmmm.F @@ -137,7 +137,8 @@ CONTAINS CALL keyword_create(keyword, name="nocompatibility",& description="This keyword disables the compatibility of QM/MM "//& "potential between CPMD and CP2K implementations. The compatibility"//& - " is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] .",& + " is achieved using an MM potential of the form: Erf[x/rc]/x + (1/rc -2/(pi^1/2*rc))*Exp[-(x/rc)^2] ."//& + "This keyword has effect only selecting GAUSS or GRID QMMM type.",& usage="nocompatibility LOGICAL",& default_l_val=.FALSE., lone_keyword_l_val=.TRUE., error=error) CALL section_add_keyword(section,keyword,error=error) @@ -179,11 +180,12 @@ CONTAINS variants=s2a("QMMM_COUPLING","ECOUPL"),& description="Specifies the type of the QM - MM electrostatic coupling.",& usage="E_COUPL GAUSS",& - enum_c_vals=s2a( "NONE","GRID","GAUSS"),& - enum_i_vals=(/ do_qmmm_none, do_qmmm_grid, do_qmmm_gauss/),& + enum_c_vals=s2a( "NONE","GRID","GAUSS","S-WAVE"),& + enum_i_vals=(/ do_qmmm_none, do_qmmm_grid, do_qmmm_gauss, do_qmmm_swave/),& enum_desc=s2a("Mechanical coupling (i.e. classical point charge based)", & "Using analytical collocation on the grids (for debugging/reference only)",& - "Using fast gaussian expansion of he electrostatic potential (recommended)"),& + "Using fast gaussian expansion of the electrostatic potential (Erf(r/rc)/r)",& + "Using fast gaussian expansion of the s-wave electrostatic potential"),& default_i_val=do_qmmm_none, error=error) CALL section_add_keyword(section,keyword,error=error) CALL keyword_release(keyword,error=error) @@ -238,7 +240,8 @@ CONTAINS CALL keyword_release(keyword,error=error) CALL keyword_create(keyword, name="CORR_RADIUS",& - description="Specifies the correction radius of the atomic kinds [angstrom]",& + description="Specifies the correction radius of the atomic kinds [angstrom]."//& + " The correction radius is connected to the use of the compatibility keyword.",& usage="RADIUS real",n_var=1,type_of_var=real_t,error=error) CALL section_add_keyword(subsection,keyword,error=error) CALL keyword_release(keyword,error=error) diff --git a/src/qmmm_electrostatic_methods.F b/src/qmmm_electrostatic_methods.F index 7809400cba..9dfba66dd3 100644 --- a/src/qmmm_electrostatic_methods.F +++ b/src/qmmm_electrostatic_methods.F @@ -37,6 +37,7 @@ MODULE qmmm_electrostatic_methods do_qmmm_gauss,& do_qmmm_grid,& do_qmmm_none,& + do_qmmm_swave,& linear_interp,& spline3_nopbc_interp,& spline3_pbc_interp @@ -157,7 +158,7 @@ CONTAINS IF (qs_env%dft_control%qs_control%semi_empirical) THEN ! SEMIEMPIRICAL SELECT CASE(qmmm_env%qmmm_coupl_type) - CASE(do_qmmm_grid,do_qmmm_gauss) + CASE(do_qmmm_grid,do_qmmm_gauss,do_qmmm_swave) CALL cp_unimplemented_error(fromWhere=routineP, & message="QM/MM electrostatic coupling not yet implemented for semiempirical.", & error=error, error_level=cp_failure_level) @@ -180,7 +181,7 @@ CONTAINS mm_particles=mm_particles,& mm_cell=mm_cell,& error=error) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) IF (iw>0) & WRITE(iw,'(T2,"QMMM|",1X,A)')& "QM/MM Coupling computed collocating the Gaussian Potential Functions." diff --git a/src/qmmm_elpot.F b/src/qmmm_elpot.F index c17eb1614e..f25e6bb946 100644 --- a/src/qmmm_elpot.F +++ b/src/qmmm_elpot.F @@ -30,7 +30,8 @@ MODULE qmmm_elpot USE cp_para_types, ONLY: cp_para_env_type USE erf_fn, ONLY: erf USE input_constants, ONLY: do_qmmm_gauss,& - do_qmmm_grid + do_qmmm_grid,& + do_qmmm_swave USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get @@ -160,7 +161,7 @@ CONTAINS SELECT CASE(qmmm_coupl_type) CASE(do_qmmm_grid) ALLOCATE(pot0_2(3,np), stat=stat) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) ALLOCATE(pot0_2(2,np), stat=stat) END SELECT CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) @@ -214,21 +215,34 @@ CONTAINS CLOSE(21) END IF END IF - - CASE(do_qmmm_gauss) - pot0_2(1,1)= 2.0_dp/(rootpi*rc) - pot0_2(2,1)= 0.0_dp - x=0.0_dp - DO i=2,np - x=x+dx - pot0_2(1,i)=erf(x/rc)/x - t=2._dp/(rootpi*x*rc)*EXP(-(x/rc)**2) - pot0_2(2,i)=(t-pot0_2(1,i)/x)*dx - END DO + CASE(do_qmmm_gauss,do_qmmm_swave) + IF (qmmm_coupl_type==do_qmmm_gauss) THEN + ! Smooth Coulomb Potential :: Erf(x/rc)/x + pot0_2(1,1)= 2.0_dp/(rootpi*rc) + pot0_2(2,1)= 0.0_dp + x=0.0_dp + DO i=2,np + x=x+dx + pot0_2(1,i)=erf(x/rc)/x + t=2._dp/(rootpi*x*rc)*EXP(-(x/rc)**2) + pot0_2(2,i)=(t-pot0_2(1,i)/x)*dx + END DO + ELSEIF (qmmm_coupl_type==do_qmmm_swave) THEN + ! S-wave expansion :: 1/x - exp(-2*x/rc) * ( 1/x - 1/rc ) + pot0_2(1,1)= 1.0_dp/rc + pot0_2(2,1)= 0.0_dp + x=0.0_dp + DO i=2,np + x=x+dx + t=EXP(-2.0_dp*x/rc)/rc + pot0_2(1,i)=(1.0_dp-t*(rc+x))/x + pot0_2(2,i)=((t*(rc**2+2.0_dp*rc*x+2.0_dp*x**2)/rc-1.0_dp)/x**2)*dx + END DO + END IF pgf => pgfs(K)%pgf CPPostcondition(pgf%Elp_Radius==rc,cp_failure_level,routineP,error,failure) ig_start = 1 - IF (compatibility) ig_start = 2 + IF (compatibility.AND.(qmmm_coupl_type==do_qmmm_gauss)) ig_start = 2 DO Ig = ig_start, pgf%number_of_gaussians A = pgf%Ak(Ig) G = pgf%Gk(Ig) @@ -253,14 +267,15 @@ CONTAINS IF (para_env%ionode) THEN OPEN(UNIT=21,FILE=FileName) WRITE(21,'(A)')"# MM ELECTROSTATIC POTENTIAL - UNIDIMENSIONAL - ATOMIC UNITS" - WRITE(21,'(A,T10,A,T30,A,T211,A)')"#","Xval","Gaussians","LongRange" + WRITE(21,'(A,I5)')"# MM ELECTROSTATIC POTENTIAL - Nr. of Gaussians:",pgf%number_of_gaussians + WRITE(21,'(A,T10,A,T30,A,T300,A)')"#","Xval","Gaussians","LongRange" myFormat = "T10,F15.9,T30," DO Ig=1,pgf%number_of_gaussians myind = INDEX(myFormat," ") WRITE(myFormat(myind:),'(A6)')"F12.9," END DO myind = INDEX(myFormat," ")-1 - myFormat = myFormat(1:myind)//"T211,F15.9" + myFormat = myFormat(1:myind)//"T300,F15.9" myind = INDEX(myFormat," ")-1 x=0.0_dp DO i=1,np @@ -271,7 +286,6 @@ CONTAINS CLOSE(21) END IF END IF - CASE DEFAULT DEALLOCATE(potentials(K)%Pot) CPPostcondition(stat==0,cp_fatal_level,routineP,error,failure) diff --git a/src/qmmm_gaussian_data.F b/src/qmmm_gaussian_data.F index d8a4c5e692..eedefa8d2b 100644 --- a/src/qmmm_gaussian_data.F +++ b/src/qmmm_gaussian_data.F @@ -237,6 +237,212 @@ MODULE qmmm_gaussian_data REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a16 = 0.5721690_dp, g18_b16 = 0.525730_dp REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a17 = 0.0309731_dp, g18_b17 = 3.918400_dp REAL(KIND=dp), PARAMETER, PUBLIC :: g18_a18 = 0.0429091_dp, g18_b18 = 4.928750_dp + ! + ! S-WAVE expansion + ! S2 + REAL(KIND=dp), PARAMETER, PUBLIC :: s2_rc = 1.2_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s2_a1 = 0.1167720_dp, s2_b1 = 3.15760_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s2_a2 = 0.0537459_dp, s2_b2 = 1.66713_dp + ! S3 + REAL(KIND=dp), PARAMETER, PUBLIC :: s3_rc = 1.05_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a1 = 0.1258370_dp, s3_b1 = 3.54518_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a2 = 0.0920562_dp, s3_b2 = 2.17201_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s3_a3 = 0.0354098_dp, s3_b3 = 1.16797_dp + ! S4 + REAL(KIND=dp), PARAMETER, PUBLIC :: s4_rc = 0.90_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a1 = 0.1237040_dp, s4_b1 = 3.82356_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a2 = 0.0263957_dp, s4_b2 = 0.84445_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a3 = 0.0773548_dp, s4_b3 = 1.56300_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s4_a4 = 0.1243300_dp, s4_b4 = 2.49568_dp + ! S5 + REAL(KIND=dp), PARAMETER, PUBLIC :: s5_rc = 0.80_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a1 = 0.0601509_dp, s5_b1 = 1.169940_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a2 = 0.1133640_dp, s5_b2 = 1.853660_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a3 = 0.1120710_dp, s5_b3 = 4.084220_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a4 = 0.1334100_dp, s5_b4 = 2.762410_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s5_a5 = 0.0186655_dp, s5_b5 = 0.633305_dp + ! S6 + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_rc = 0.70_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a1 = 0.0494163_dp, s6_b1 = 0.889897_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a2 = 0.1415590_dp, s6_b2 = 2.073620_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a3 = 0.1311110_dp, s6_b3 = 2.977960_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a4 = 0.1012530_dp, s6_b4 = 4.306440_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a5 = 0.1037040_dp, s6_b5 = 1.405500_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s6_a6 = 0.0144409_dp, s6_b6 = 0.482098_dp + ! S7 + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_rc = 0.65_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a1 = 0.08156290_dp, s7_b1 = 1.104000_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a2 = 0.00971659_dp, s7_b2 = 0.379602_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a3 = 0.09067690_dp, s7_b3 = 4.537130_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a4 = 0.14334400_dp, s7_b4 = 2.290480_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a5 = 0.13012600_dp, s7_b5 = 1.619190_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a6 = 0.11794100_dp, s7_b6 = 3.205850_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s7_a7 = 0.03510960_dp, s7_b7 = 0.700361_dp + ! S8 + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_rc = 0.60_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a1 = 0.14676300_dp, s8_b1 = 1.802170_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a2 = 0.00686211_dp, s8_b2 = 0.302201_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a3 = 0.08248590_dp, s8_b3 = 4.741690_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a4 = 0.10588700_dp, s8_b4 = 3.410740_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a5 = 0.06409090_dp, s8_b5 = 0.877859_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a6 = 0.11461200_dp, s8_b6 = 1.283730_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a7 = 0.13708200_dp, s8_b7 = 2.482170_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s8_a8 = 0.02571900_dp, s8_b8 = 0.557431_dp + ! S9 + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_rc = 0.55_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a1 = 0.0760147_dp, s9_b1 = 4.924130_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a2 = 0.0050867_dp, s9_b2 = 0.242656_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a3 = 0.1524530_dp, s9_b3 = 1.962780_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a4 = 0.0993944_dp, s9_b4 = 1.028540_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a5 = 0.1433380_dp, s9_b5 = 1.438020_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a6 = 0.1267950_dp, s9_b6 = 2.655630_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a7 = 0.0958376_dp, s9_b7 = 3.595590_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a8 = 0.0511698_dp, s9_b8 = 0.704455_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s9_a9 = 0.0195500_dp, s9_b9 = 0.447544_dp + ! S10 + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_rc = 0.5_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a1 = 0.11585200_dp, s10_b1 = 2.814420_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a2 = 0.01551000_dp, s10_b2 = 0.361841_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a3 = 0.08772520_dp, s10_b3 = 3.762340_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a4 = 0.16279600_dp, s10_b4 = 1.572690_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a5 = 0.08664120_dp, s10_b5 = 0.830482_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a6 = 0.13675500_dp, s10_b6 = 1.158370_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a7 = 0.04201910_dp, s10_b7 = 0.569340_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a8 = 0.14880800_dp, s10_b8 = 2.107180_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a9 = 0.07080240_dp, s10_b9 = 5.087590_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s10_a10 = 0.00396733_dp, s10_b10 = 0.196230_dp + ! S11 + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_rc = 0.45_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a1 = 0.16967500_dp, s11_b1 = 1.274890_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a2 = 0.01316070_dp, s11_b2 = 0.296680_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a3 = 0.06640200_dp, s11_b3 = 5.239300_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a4 = 0.10578100_dp, s11_b4 = 2.964600_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a5 = 0.07769660_dp, s11_b5 = 0.677602_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a6 = 0.08097080_dp, s11_b6 = 3.917730_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a7 = 0.16973700_dp, s11_b7 = 1.696540_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a8 = 0.13064000_dp, s11_b8 = 0.942777_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a9 = 0.03627480_dp, s11_b9 = 0.465541_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a10 = 0.13917200_dp, s11_b10 = 2.244230_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s11_a11 = 0.00336822_dp, s11_b11 = 0.161548_dp + ! S12 + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_rc = 0.40_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a1 = 0.09642700_dp, s12_b1 = 3.118890_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a2 = 0.17691800_dp, s12_b2 = 1.052170_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a3 = 0.06232170_dp, s12_b3 = 5.393160_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a4 = 0.01269890_dp, s12_b4 = 0.252183_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a5 = 0.07481830_dp, s12_b5 = 4.075740_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a6 = 0.12917000_dp, s12_b6 = 0.782380_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a7 = 0.03450160_dp, s12_b7 = 0.391473_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a8 = 0.12664700_dp, s12_b8 = 2.387640_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a9 = 0.07450870_dp, s12_b9 = 0.565577_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a10 = 0.18916800_dp, s12_b10 = 1.390920_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a11 = 0.16350600_dp, s12_b11 = 1.824470_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s12_a12 = 0.00339586_dp, s12_b12 = 0.139492_dp + ! S13 + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_rc = 0.35_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a1 = 0.0827110_dp, s13_b1 = 3.406540_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a2 = 0.1088730_dp, s13_b2 = 2.646630_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a3 = 0.0548105_dp, s13_b3 = 5.651890_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a4 = 0.1851320_dp, s13_b4 = 1.572120_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a5 = 0.0153281_dp, s13_b5 = 0.227432_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a6 = 0.1447980_dp, s13_b6 = 0.684903_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a7 = 0.0400841_dp, s13_b7 = 0.348420_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a8 = 0.1976780_dp, s13_b8 = 0.915974_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a9 = 0.0845825_dp, s13_b9 = 0.498603_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a10 = 0.2124150_dp, s13_b10 = 1.204860_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a11 = 0.0643854_dp, s13_b11 = 4.368000_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a12 = 0.1438660_dp, s13_b12 = 2.044290_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s13_a13 = 0.0043540_dp, s13_b13 = 0.127923_dp + ! S14 + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_rc = 0.3_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a1 = 0.1185130_dp, s14_b1 = 2.483340_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a2 = 0.2451880_dp, s14_b2 = 1.119610_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a3 = 0.0585112_dp, s14_b3 = 0.327881_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a4 = 0.2441530_dp, s14_b4 = 0.851146_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a5 = 0.1561530_dp, s14_b5 = 1.909900_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a6 = 0.1178640_dp, s14_b6 = 0.466300_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a7 = 0.0710939_dp, s14_b7 = 4.176560_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a8 = 0.0907698_dp, s14_b8 = 3.219580_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a9 = 0.0298147_dp, s14_b9 = 5.495980_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a10 = 0.0233818_dp, s14_b10 = 0.215814_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a11 = 0.2037940_dp, s14_b11 = 1.464080_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a12 = 0.1909540_dp, s14_b12 = 0.637845_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a13 = 0.0300539_dp, s14_b13 = 5.481830_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s14_a14 = 0.0069580_dp, s14_b14 = 0.122528_dp + ! S15 + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_rc = 0.25_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a1 = 0.0945048_dp, s15_b1 = 2.945510_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a2 = 0.2601310_dp, s15_b2 = 0.589258_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a3 = 0.1267470_dp, s15_b3 = 2.288550_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a4 = 0.0389633_dp, s15_b4 = 0.203996_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a5 = 0.1688290_dp, s15_b5 = 1.763470_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a6 = 0.2822050_dp, s15_b6 = 1.031520_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a7 = 0.3048940_dp, s15_b7 = 0.784165_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a8 = 0.0262863_dp, s15_b8 = 5.598990_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a9 = 0.0231427_dp, s15_b9 = 5.844390_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a10 = 0.0484052_dp, s15_b10 = 4.606440_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a11 = 0.0680845_dp, s15_b11 = 3.734880_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a12 = 0.0918188_dp, s15_b12 = 0.306903_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a13 = 0.2236530_dp, s15_b13 = 1.351070_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a14 = 0.1732960_dp, s15_b14 = 0.433086_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s15_a15 = 0.0122787_dp, s15_b15 = 0.116976_dp + ! S16 + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_rc = 0.20_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a1 = 0.0355363_dp, s16_b1 = 5.119830_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a2 = 0.0250461_dp, s16_b2 = 0.111228_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a3 = 0.0555360_dp, s16_b3 = 4.232680_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a4 = 0.0747956_dp, s16_b4 = 3.406690_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a5 = 0.0739676_dp, s16_b5 = 0.192075_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a6 = 0.1016150_dp, s16_b6 = 2.694530_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a7 = 0.1600940_dp, s16_b7 = 0.285880_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a8 = 0.3823200_dp, s16_b8 = 0.717807_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a9 = 0.0174934_dp, s16_b9 = 5.965260_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a10 = 0.1369610_dp, s16_b10 = 2.100230_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a11 = 0.1835200_dp, s16_b11 = 1.620280_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a12 = 0.2453470_dp, s16_b12 = 1.240770_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a13 = 0.3219940_dp, s16_b13 = 0.945350_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a14 = 0.0174978_dp, s16_b14 = 5.965260_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a15 = 0.3677700_dp, s16_b15 = 0.540682_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s16_a16 = 0.2742210_dp, s16_b16 = 0.399796_dp + ! S17 + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_rc = 0.15_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a1 = 0.0844127_dp, s17_b1 = 3.242020_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a2 = 0.5321910_dp, s17_b2 = 0.495959_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a3 = 0.4682070_dp, s17_b3 = 0.659162_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a4 = 0.0316333_dp, s17_b4 = 4.520730_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a5 = 0.1497940_dp, s17_b5 = 1.957400_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a6 = 0.0181484_dp, s17_b6 = 5.592050_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a7 = 0.0181805_dp, s17_b7 = 5.592050_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a8 = 0.4758870_dp, s17_b8 = 0.368353_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a9 = 0.0474720_dp, s17_b9 = 4.043220_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a10 = 0.2678960_dp, s17_b10 = 1.148850_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a11 = 0.1998770_dp, s17_b11 = 1.504430_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a12 = 0.0181970_dp, s17_b12 = 5.592050_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a13 = 0.3261780_dp, s17_b13 = 0.265656_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a14 = 0.1720050_dp, s17_b14 = 0.180302_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a15 = 0.1127310_dp, s17_b15 = 2.529320_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a16 = 0.3595840_dp, s17_b16 = 0.872121_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s17_a17 = 0.0642967_dp, s17_b17 = 0.105311_dp + ! S18 + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_rc = 0.05_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a1 = 0.1013430_dp, s18_b1 = 0.0270641_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a2 = 0.0583885_dp, s18_b2 = 4.2001100_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a3 = 1.1587600_dp, s18_b3 = 0.3072560_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a4 = 0.1255030_dp, s18_b4 = 2.3069300_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a5 = 0.0469195_dp, s18_b5 = 3.5331200_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a6 = 0.3728020_dp, s18_b6 = 0.0498868_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a7 = 0.8990960_dp, s18_b7 = 0.0785500_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a8 = 0.3146440_dp, s18_b8 = 1.0197600_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a9 = 1.5250400_dp, s18_b9 = 0.1149420_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a10 = 0.4308660_dp, s18_b10 = 0.7644820_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a11 = 0.8278010_dp, s18_b11 = 0.4197150_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a12 = 0.5947340_dp, s18_b12 = 0.5687230_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a13 = 1.5771300_dp, s18_b13 = 0.2235160_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a14 = 0.1707930_dp, s18_b14 = 1.7733300_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a15 = 1.8160800_dp, s18_b15 = 0.1616990_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a16 = 0.0857559_dp, s18_b16 = 2.9441700_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a17 = 0.2313250_dp, s18_b17 = 1.3500600_dp + REAL(KIND=dp), PARAMETER, PUBLIC :: s18_a18 = 0.0593302_dp, s18_b18 = 5.4023800_dp END MODULE qmmm_gaussian_data diff --git a/src/qmmm_gaussian_init.F b/src/qmmm_gaussian_init.F index c521d8cbd5..9de8580757 100644 --- a/src/qmmm_gaussian_init.F +++ b/src/qmmm_gaussian_init.F @@ -31,7 +31,8 @@ MODULE qmmm_gaussian_init USE cp_para_types, ONLY: cp_para_env_type USE gaussian_gridlevels, ONLY: gaussian_gridlevel,& gridlevel_info_type - USE input_constants, ONLY: do_qmmm_gauss + USE input_constants, ONLY: do_qmmm_gauss,& + do_qmmm_swave USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get @@ -43,7 +44,8 @@ MODULE qmmm_gaussian_init USE qmmm_gaussian_data, ONLY: max_geep_lib_gauss,& min_geep_lib_gauss USE qmmm_gaussian_input, ONLY: read_mm_potential,& - set_mm_potential + set_mm_potential_erf,& + set_mm_potential_swave USE qmmm_gaussian_types, ONLY: qmmm_gaussian_p_type,& qmmm_gaussian_type USE qs_util, ONLY: exp_radius @@ -130,7 +132,7 @@ CONTAINS CPPostcondition(num_geep_gauss<=max_geep_lib_gauss,cp_failure_level,routineP,error,failure) END IF SELECT CASE(qmmm_coupl_type) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) ! ! Preprocessing... ! @@ -194,11 +196,16 @@ CONTAINS END IF ! IF (use_geep_lib) THEN - CALL set_mm_potential(qmmm_gaussian_fns, qm_cell_small,& - compatibility, num_geep_gauss, error) + IF (qmmm_coupl_type==do_qmmm_gauss) THEN + CALL set_mm_potential_erf(qmmm_gaussian_fns, qm_cell_small,& + compatibility, num_geep_gauss, error) + ELSEIF (qmmm_coupl_type==do_qmmm_swave) THEN + CALL set_mm_potential_swave(qmmm_gaussian_fns, qm_cell_small,& + num_geep_gauss, error) + END IF ELSE CALL read_mm_potential(para_env, qmmm_gaussian_fns, qm_cell_small,& - compatibility, qmmm_section, error) + (compatibility.AND.(qmmm_coupl_type==do_qmmm_gauss)), qmmm_section, error) END IF ! CALL pw_env_get(pw_env,pw_pools=pools, gridlevel_info=gridlevel_info,& @@ -234,5 +241,4 @@ CONTAINS END IF END SUBROUTINE qmmm_gaussian_initialize - END MODULE qmmm_gaussian_init diff --git a/src/qmmm_gaussian_input.F b/src/qmmm_gaussian_input.F index a7d2c7c977..4689c02411 100644 --- a/src/qmmm_gaussian_input.F +++ b/src/qmmm_gaussian_input.F @@ -49,7 +49,9 @@ MODULE qmmm_gaussian_input LOGICAL, PRIVATE, PARAMETER :: debug_this_module=.TRUE. CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qmmm_gaussian_input' - PUBLIC :: read_mm_potential, set_mm_potential + PUBLIC :: read_mm_potential,& + set_mm_potential_swave,& + set_mm_potential_erf !*** !**************************************************************************** CONTAINS @@ -186,13 +188,13 @@ CONTAINS END SUBROUTINE read_mm_potential - !!****f* qmmm_gaussian_input/set_mm_potential [1.0] * + !!****f* qmmm_gaussian_input/set_mm_potential_erf [1.0] * !! !! NAME - !! set_mm_potential + !! set_mm_potential_erf !! !! FUNCTION - !! read MM_POTENTIAL file + !! set the GEEP information for Erf(r/rc)/r !! !! NOTES !! - @@ -208,7 +210,7 @@ CONTAINS !! 07.2005 created [tlaino] !! !!************************************************************************* - SUBROUTINE set_mm_potential(qmmm_gaussian_fns, qm_cell_small,& + SUBROUTINE set_mm_potential_erf(qmmm_gaussian_fns, qm_cell_small,& compatibility, num_geep_gauss, error) TYPE(qmmm_gaussian_p_type), & DIMENSION(:), POINTER :: qmmm_gaussian_fns @@ -217,7 +219,7 @@ CONTAINS INTEGER, INTENT(IN) :: num_geep_gauss TYPE(cp_error_type), INTENT(inout) :: error - CHARACTER(len=*), PARAMETER :: routineN = 'set_mm_potential', & + CHARACTER(len=*), PARAMETER :: routineN = 'set_mm_potential_erf', & routineP = moduleN//':'//routineN INTEGER :: IRad, istart, Nog, Nval, stat @@ -643,8 +645,456 @@ CONTAINS qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) / rc qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) * rc END DO - END SUBROUTINE set_mm_potential + END SUBROUTINE set_mm_potential_erf + !!****f* qmmm_gaussian_input/set_mm_potential_swave [1.0] * + !! + !! NAME + !! set_mm_potential_swave + !! + !! FUNCTION + !! set the GEEP information for the S-WAVE expansion + !! + !! NOTES + !! - + !! + !! INPUTS + !! - error: variable to control error logging, stopping,... + !! see module cp_error_handling + !! + !! AUTHOR + !! Teodoro Laino + !! + !! MODIFICATION HISTORY + !! 02.2007 created [tlaino] + !! + !!************************************************************************* + SUBROUTINE set_mm_potential_swave(qmmm_gaussian_fns, qm_cell_small,& + num_geep_gauss, error) + TYPE(qmmm_gaussian_p_type), & + DIMENSION(:), POINTER :: qmmm_gaussian_fns + TYPE(cell_type), POINTER :: qm_cell_small + INTEGER, INTENT(IN) :: num_geep_gauss + TYPE(cp_error_type), INTENT(inout) :: error + + CHARACTER(len=*), PARAMETER :: routineN = 'set_mm_potential_swave', & + routineP = moduleN//':'//routineN + + INTEGER :: IRad, istart, Nog, Nval, stat + LOGICAL :: failure + REAL(KIND=dp) :: radius, rc + + failure = .FALSE. + Nval = SIZE(qmmm_gaussian_fns) + DO IRad = 1, Nval + qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians = num_geep_gauss + radius = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius + istart = 0 + ! Allocate Vectors + SELECT CASE(num_geep_gauss) + CASE(2) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s2_rc*bohr) + CASE(3) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s3_rc*bohr) + CASE(4) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s4_rc*bohr) + CASE(5) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s5_rc*bohr) + CASE(6) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s6_rc*bohr) + CASE(7) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s7_rc*bohr) + CASE(8) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s8_rc*bohr) + CASE(9) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s9_rc*bohr) + CASE(10) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s10_rc*bohr) + CASE(11) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s11_rc*bohr) + CASE(12) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s12_rc*bohr) + CASE(13) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s13_rc*bohr) + CASE(14) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s14_rc*bohr) + CASE(15) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s15_rc*bohr) + CASE(16) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s16_rc*bohr) + CASE(17) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s17_rc*bohr) + CASE(18) + rc = qmmm_gaussian_fns(Irad)%pgf%Elp_Radius / (s18_rc*bohr) + END SELECT + NOG = qmmm_gaussian_fns(IRad)%pgf%Number_of_Gaussians + ALLOCATE(qmmm_gaussian_fns(IRad)%pgf%Ak(NOG),stat=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,Failure) + ALLOCATE(qmmm_gaussian_fns(IRad)%pgf%Gk(NOG),stat=stat) + CPPostcondition(stat==0,cp_failure_level,routineP,error,Failure) + SELECT CASE(num_geep_gauss) + CASE(2) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s2_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s2_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s2_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s2_b2 + CASE(3) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s3_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s3_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s3_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s3_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s3_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s3_b3 + CASE(4) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s4_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s4_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s4_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s4_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s4_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s4_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s4_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s4_b4 + CASE(5) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s5_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s5_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s5_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s5_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s5_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s5_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s5_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s5_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s5_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s5_b5 + CASE(6) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s6_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s6_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s6_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s6_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s6_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s6_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s6_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s6_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s6_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s6_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s6_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s6_b6 + CASE(7) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s7_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s7_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s7_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s7_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s7_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s7_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s7_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s7_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s7_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s7_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s7_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s7_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s7_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s7_b7 + CASE(8) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s8_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s8_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s8_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s8_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s8_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s8_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s8_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s8_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s8_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s8_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s8_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s8_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s8_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s8_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s8_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s8_b8 + CASE(9) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s9_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s9_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s9_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s9_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s9_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s9_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s9_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s9_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s9_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s9_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s9_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s9_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s9_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s9_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s9_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s9_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s9_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s9_b9 + CASE(10) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s10_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s10_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s10_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s10_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s10_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s10_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s10_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s10_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s10_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s10_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s10_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s10_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s10_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s10_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s10_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s10_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s10_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s10_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s10_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s10_b10 + CASE(11) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s11_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s11_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s11_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s11_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s11_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s11_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s11_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s11_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s11_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s11_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s11_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s11_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s11_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s11_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s11_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s11_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s11_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s11_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s11_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s11_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s11_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s11_b11 + CASE(12) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s12_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s12_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s12_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s12_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s12_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s12_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s12_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s12_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s12_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s12_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s12_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s12_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s12_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s12_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s12_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s12_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s12_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s12_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s12_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s12_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s12_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s12_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s12_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s12_b12 + CASE(13) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s13_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s13_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s13_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s13_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s13_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s13_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s13_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s13_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s13_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s13_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s13_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s13_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s13_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s13_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s13_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s13_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s13_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s13_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s13_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s13_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s13_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s13_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s13_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s13_b12 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s13_a13 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s13_b13 + CASE(14) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s14_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s14_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s14_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s14_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s14_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s14_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s14_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s14_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s14_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s14_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s14_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s14_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s14_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s14_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s14_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s14_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s14_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s14_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s14_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s14_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s14_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s14_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s14_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s14_b12 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s14_a13 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s14_b13 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s14_a14 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s14_b14 + CASE(15) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s15_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s15_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s15_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s15_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s15_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s15_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s15_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s15_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s15_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s15_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s15_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s15_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s15_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s15_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s15_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s15_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s15_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s15_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s15_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s15_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s15_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s15_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s15_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s15_b12 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s15_a13 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s15_b13 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s15_a14 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s15_b14 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s15_a15 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s15_b15 + CASE(16) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s16_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s16_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s16_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s16_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s16_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s16_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s16_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s16_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s16_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s16_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s16_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s16_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s16_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s16_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s16_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s16_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s16_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s16_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s16_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s16_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s16_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s16_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s16_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s16_b12 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s16_a13 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s16_b13 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s16_a14 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s16_b14 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s16_a15 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s16_b15 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+16)= s16_a16 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+16)= s16_b16 + CASE(17) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s17_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s17_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s17_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s17_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s17_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s17_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s17_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s17_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s17_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s17_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s17_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s17_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s17_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s17_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s17_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s17_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s17_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s17_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s17_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s17_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s17_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s17_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s17_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s17_b12 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s17_a13 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s17_b13 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s17_a14 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s17_b14 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s17_a15 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s17_b15 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+16)= s17_a16 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+16)= s17_b16 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+17)= s17_a17 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+17)= s17_b17 + CASE(18) + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1) = s18_a1 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1) = s18_b1 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+2) = s18_a2 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+2) = s18_b2 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+3) = s18_a3 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+3) = s18_b3 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+4) = s18_a4 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+4) = s18_b4 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+5) = s18_a5 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+5) = s18_b5 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+6) = s18_a6 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+6) = s18_b6 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+7) = s18_a7 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+7) = s18_b7 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+8) = s18_a8 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+8) = s18_b8 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+9) = s18_a9 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+9) = s18_b9 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+10)= s18_a10 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+10)= s18_b10 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+11)= s18_a11 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+11)= s18_b11 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+12)= s18_a12 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+12)= s18_b12 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+13)= s18_a13 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+13)= s18_b13 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+14)= s18_a14 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+14)= s18_b14 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+15)= s18_a15 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+15)= s18_b15 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+16)= s18_a16 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+16)= s18_b16 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+17)= s18_a17 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+17)= s18_b17 + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+18)= s18_a18 + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+18)= s18_b18 + END SELECT + qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Ak(istart+1:) / rc + qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) = qmmm_gaussian_fns(IRad)%pgf%Gk(istart+1:) * rc + END DO + END SUBROUTINE set_mm_potential_swave END MODULE qmmm_gaussian_input diff --git a/src/qmmm_init.F b/src/qmmm_init.F index 028ae8330f..39d50b484f 100644 --- a/src/qmmm_init.F +++ b/src/qmmm_init.F @@ -61,7 +61,7 @@ MODULE qmmm_init USE input_constants, ONLY: & RADIUS_QMMM_DEFAULT, do_center_grid, do_center_none, do_fist, do_qmmm, & do_qmmm_gauss, do_qmmm_link_gho, do_qmmm_link_imomm, & - do_qmmm_link_pseudo, do_qmmm_none, do_qs + do_qmmm_link_pseudo, do_qmmm_none, do_qmmm_swave, do_qs USE input_section_types, ONLY: section_vals_get,& section_vals_get_subs_vals,& section_vals_type,& @@ -732,7 +732,7 @@ CONTAINS qmmm_section=qmmm_section,& error=error) - IF (qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss) THEN + IF ((qmmm_env_qm%qmmm_coupl_type == do_qmmm_gauss).OR.(qmmm_env_qm%qmmm_coupl_type == do_qmmm_swave)) THEN DO i = 1, SIZE(maxradius) maxradius(i) = MAX( maxradius(i), maxradius2(i)) END DO diff --git a/src/qmmm_methods.F b/src/qmmm_methods.F index 83c49552bd..226086ef02 100644 --- a/src/qmmm_methods.F +++ b/src/qmmm_methods.F @@ -39,6 +39,7 @@ MODULE qmmm_methods do_qmmm_gauss,& do_qmmm_grid,& do_qmmm_none,& + do_qmmm_swave,& linear_interp,& spline3_nopbc_interp,& spline3_pbc_interp @@ -187,7 +188,7 @@ CONTAINS IF (qs_env%dft_control%qs_control%semi_empirical) THEN ! SEMIEMPIRICAL SELECT CASE(qmmm_env%qmmm_coupl_type) - CASE(do_qmmm_grid,do_qmmm_gauss) + CASE(do_qmmm_grid,do_qmmm_gauss,do_qmmm_swave) CALL cp_unimplemented_error(fromWhere=routineP, & message="QM/MM forces not yet implemented for semiempirical.", & error=error, error_level=cp_failure_level) @@ -242,7 +243,7 @@ CONTAINS Forces_added_charges=Forces_added_charges,& mm_cell=mm_cell,& error=error) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) IF (iw>0) WRITE(iw,'(T2,"QMMM|",1X,A)')& "- QM/MM Coupling computed collocating the Gaussian Potential Functions." CALL qmmm_forces_with_gaussian(rho=rho_tot_r,& @@ -1617,7 +1618,7 @@ CONTAINS mm_particles=mm_particles,& mm_cell=mm_cell,& error=error) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) CALL qmmm_elec_with_gaussian(qmmm_env=qmmm_env,& v_qmmm=v_qmmm_rspace,& mm_particles=mm_particles,& @@ -1649,7 +1650,7 @@ CONTAINS END DO Atoms SELECT CASE(qmmm_env%qmmm_coupl_type) - CASE(do_qmmm_grid,do_qmmm_gauss) + CASE(do_qmmm_grid,do_qmmm_gauss,do_qmmm_swave) IF (iw>0) WRITE(iw,'(/A/)')"CHECKING NUMERICAL Vs ANALYTICAL FORCES (Err%):" DO I = 1, num_mm_atoms IndMM = mm_atom_index(I) diff --git a/src/qmmm_per_elpot.F b/src/qmmm_per_elpot.F index 56c9a5ea65..d5a81efd75 100644 --- a/src/qmmm_per_elpot.F +++ b/src/qmmm_per_elpot.F @@ -30,7 +30,8 @@ MODULE qmmm_per_elpot USE cp_para_types, ONLY: cp_para_env_type USE ewald_spline_util, ONLY: Setup_Ewald_Spline USE input_constants, ONLY: do_qmmm_gauss,& - do_qmmm_grid + do_qmmm_grid,& + do_qmmm_swave USE input_section_types, ONLY: section_vals_get_subs_vals,& section_vals_type,& section_vals_val_get @@ -102,11 +103,8 @@ CONTAINS n_rep_real(3), n_rep_real_val, ncoarsel, ncoarset, Ndim, stat INTEGER, DIMENSION(:), POINTER :: mm_atom_index LOGICAL :: failure - REAL(KIND=dp) :: Ak, alpha, box(3), Fac(3), & - fs, g, g2, Gk, Gmax, & - mymaxradius, npl, npt, & - Prefactor, rc, rc2, Rmax, & - vec(3), vol + REAL(KIND=dp) :: Ak, alpha, box(3), Fac(3), fs, g, g2, Gk, Gmax, & + mymaxradius, npl, npt, Prefactor, rc, rc2, Rmax, tmp, vec(3), vol REAL(KIND=dp), DIMENSION(:), POINTER :: gx, gy, gz, Lg TYPE(cp_logger_type), POINTER :: logger TYPE(qmmm_gaussian_type), POINTER :: pgf @@ -128,7 +126,7 @@ CONTAINS Ndim = (Kmax(1)+1)*(2*Kmax(2)+1)*(2*Kmax(3)+1) ig_start = 1 n_rep_real = n_rep_real_val - IF (compatibility) ig_start = 2 + IF (compatibility.AND.(qmmm_coupl_type==do_qmmm_gauss)) ig_start = 2 CPPrecondition(.NOT.ASSOCIATED(per_potentials),cp_failure_level,routineP,error,failure) ALLOCATE(per_potentials(SIZE(pgfs)),stat=stat) @@ -143,7 +141,7 @@ CONTAINS CASE(do_qmmm_grid) ! Not yet implemented for this case CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) ALLOCATE(Lg(Ndim), stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) ALLOCATE(gx(Ndim), stat=stat) @@ -163,7 +161,7 @@ CONTAINS CASE(do_qmmm_grid) ! Not yet implemented for this case CPPostcondition(.FALSE.,cp_failure_level,routineP,error,failure) - CASE(do_qmmm_gauss) + CASE(do_qmmm_gauss,do_qmmm_swave) pgf => pgfs(K)%pgf idim = 0 @@ -183,7 +181,12 @@ CONTAINS g2 = DOT_PRODUCT(vec,vec) rc2 = rc*rc g = SQRT(g2) - LG (idim) = 4.0_dp*Pi/g2 * EXP(-(g2*rc2)/4.0_dp) + IF (qmmm_coupl_type==do_qmmm_gauss) THEN + LG (idim) = 4.0_dp*Pi/g2 * EXP(-(g2*rc2)/4.0_dp) + ELSEIF (qmmm_coupl_type==do_qmmm_swave) THEN + tmp = 4.0_dp/rc2 + LG (idim) = 4.0_dp*Pi*tmp**2 / (g2*(g2+tmp)**2) + END IF DO Ig = ig_start, pgf%number_of_gaussians Gk = pgf%Gk(Ig) Ak = pgf%Ak(Ig)*Pi**(3.0_dp/2.0_dp)*Gk**3.0_dp diff --git a/src/qmmm_pw_grid.F b/src/qmmm_pw_grid.F index 6aeaa0e1a2..88da73fb2b 100644 --- a/src/qmmm_pw_grid.F +++ b/src/qmmm_pw_grid.F @@ -21,7 +21,8 @@ MODULE qmmm_pw_grid USE cell_types, ONLY: cell_type USE cp_para_types, ONLY: cp_para_env_type USE input_constants, ONLY: do_par_atom,& - do_qmmm_gauss + do_qmmm_gauss,& + do_qmmm_swave USE kinds, ONLY: dp USE pw_env_types, ONLY: pw_env_get,& pw_env_type @@ -94,7 +95,7 @@ CONTAINS failure = .FALSE. Maxdr = TINY(0.0_dp) Mindr = HUGE(0.0_dp) - IF (qmmm_env%qmmm_coupl_type == do_qmmm_gauss) THEN + IF ((qmmm_env%qmmm_coupl_type == do_qmmm_gauss).OR.(qmmm_env%qmmm_coupl_type == do_qmmm_swave)) THEN CALL pw_env_get(pw_env=pw_env,& pw_pools=pw_pools,& auxbas_grid=auxbas_grid,& diff --git a/src/qs_ks_qmmm_methods.F b/src/qs_ks_qmmm_methods.F index 314e9952eb..ef91bbfb54 100644 --- a/src/qs_ks_qmmm_methods.F +++ b/src/qs_ks_qmmm_methods.F @@ -23,7 +23,8 @@ MODULE qs_ks_qmmm_methods USE cp_control_types, ONLY: dft_control_type USE cube_utils, ONLY: cube_info_type,& init_cube_info - USE input_constants, ONLY: do_qmmm_gauss + USE input_constants, ONLY: do_qmmm_gauss,& + do_qmmm_swave USE kinds, ONLY: dp USE pw_env_types, ONLY: pw_env_get,& pw_env_retain @@ -164,7 +165,7 @@ CONTAINS CALL pw_pool_init_coeff(auxbas_pw_pool,ks_qmmm_env%v_qmmm_rspace,& use_data=REALDATA3D, in_space=REALSPACE,error=error) - IF (qmmm_env%qmmm_coupl_type.EQ.do_qmmm_gauss) THEN + IF ((qmmm_env%qmmm_coupl_type==do_qmmm_gauss).OR.(qmmm_env%qmmm_coupl_type==do_qmmm_swave)) THEN CALL pw_env_get(ks_qmmm_env%pw_env,pw_pools=pools,error=error) ALLOCATE(cube_info(SIZE(pools)), stat=stat) CPPostcondition(stat==0,cp_failure_level,routineP,error,failure) diff --git a/tests/QMMM/QS/regtest-1/BASIS_SET b/tests/QMMM/QS/BASIS_SET similarity index 100% rename from tests/QMMM/QS/regtest-1/BASIS_SET rename to tests/QMMM/QS/BASIS_SET diff --git a/tests/QMMM/QS/regtest-1/FAKE_POTENTIAL b/tests/QMMM/QS/FAKE_POTENTIAL similarity index 100% rename from tests/QMMM/QS/regtest-1/FAKE_POTENTIAL rename to tests/QMMM/QS/FAKE_POTENTIAL diff --git a/tests/QMMM/QS/regtest-4/GTH_BASIS_SETS b/tests/QMMM/QS/GTH_BASIS_SETS similarity index 98% rename from tests/QMMM/QS/regtest-4/GTH_BASIS_SETS rename to tests/QMMM/QS/GTH_BASIS_SETS index 4e6fdf2828..de13629f41 100644 --- a/tests/QMMM/QS/regtest-4/GTH_BASIS_SETS +++ b/tests/QMMM/QS/GTH_BASIS_SETS @@ -1440,24 +1440,24 @@ Ar QZV3P-GTH 1.8730000000 1.0000000000 0.0000000000 0.0000000000 0.7630000000 0.0000000000 1.0000000000 0.0000000000 0.3110000000 0.0000000000 0.0000000000 1.0000000000 +# Ru DZV-GTH - 4 - 4 0 0 5 3 - 3.49991750 0.53848369 -0.17399842 0.00000000 - 1.34404981 -0.78427857 0.31491960 0.00000000 - 0.58467458 -0.58658477 0.40648318 0.00000000 - 0.12982809 -0.02434703 -0.55349152 0.00000000 - 0.04943313 0.00584671 -0.65136258 1.00000000 - 4 1 1 4 1 - 3.96955639 0.11276136 - 1.64584344 -0.47337112 - 0.76429804 -0.52119152 - 0.32628370 -0.15616782 - 5 1 1 1 1 - 0.05630080 1.00000000 - 4 2 2 4 2 - 1.58910397 -0.35207085 0.00000000 - 0.65776363 -0.42298684 0.00000000 - 0.25938261 -0.33138054 0.00000000 - 0.09370823 -0.13967385 1.00000000 - + 4 + 4 0 0 5 3 + 3.49991750 0.53848369 -0.17399842 0.00000000 + 1.34404981 -0.78427857 0.31491960 0.00000000 + 0.58467458 -0.58658477 0.40648318 0.00000000 + 0.12982809 -0.02434703 -0.55349152 0.00000000 + 0.04943313 0.00584671 -0.65136258 1.00000000 + 4 1 1 4 1 + 3.96955639 0.11276136 + 1.64584344 -0.47337112 + 0.76429804 -0.52119152 + 0.32628370 -0.15616782 + 5 1 1 1 1 + 0.05630080 1.00000000 + 4 2 2 4 2 + 1.58910397 -0.35207085 0.00000000 + 0.65776363 -0.42298684 0.00000000 + 0.25938261 -0.33138054 0.00000000 + 0.09370823 -0.13967385 1.00000000 diff --git a/tests/QMMM/QS/regtest-1/MM_POTENTIAL b/tests/QMMM/QS/MM_POTENTIAL similarity index 100% rename from tests/QMMM/QS/regtest-1/MM_POTENTIAL rename to tests/QMMM/QS/MM_POTENTIAL diff --git a/tests/QMMM/QS/regtest-1/POTENTIAL b/tests/QMMM/QS/POTENTIAL similarity index 100% rename from tests/QMMM/QS/regtest-1/POTENTIAL rename to tests/QMMM/QS/POTENTIAL diff --git a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp index 16cc875cd6..86d2f4a23e 100644 --- a/tests/QMMM/QS/regtest-1/Ar-qmmm.inp +++ b/tests/QMMM/QS/regtest-1/Ar-qmmm.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID CUTOFF 50 &END MGRID @@ -39,6 +39,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 8.0 8.0 8.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/GTH_BASIS_SETS b/tests/QMMM/QS/regtest-1/GTH_BASIS_SETS deleted file mode 100644 index cbfdffe817..0000000000 --- a/tests/QMMM/QS/regtest-1/GTH_BASIS_SETS +++ /dev/null @@ -1,1442 +0,0 @@ -H SZV-GTH - 1 - 1 0 0 4 1 - 8.3744350009 -0.0283380461 - 1.8058681460 -0.1333810052 - 0.4852528328 -0.3995676063 - 0.1658236932 -0.5531027541 -# -H DZV-GTH - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 -# -H DZVP-GTH - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZVP-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZV2P-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV2P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV3P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 -# -H aug-DZVP-GTH - 4 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 3 0 0 1 1 - 0.0297400000 1.0000000000 - 3 1 1 1 1 - 0.1410000000 1.0000000000 -# -H aug-TZVP-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 3 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-TZV2P-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 4 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-QZV2P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 4 1 1 1 1 - 0.0848000000 1.0000000000 -# -H aug-QZV3P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 5 1 1 1 1 - 0.0848000000 1.0000000000 -# -He SZV-GTH - 1 - 1 0 0 5 1 - 13.1305278312 -0.0500802904 - 4.1977275150 -0.1474339352 - 1.3647725570 -0.3245281495 - 0.4549715461 -0.4365284986 - 0.1513197845 -0.2164629317 -# -He DZV-GTH - 1 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 -# -He DZVP-GTH - 2 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZVP-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZV2P-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV2P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV3P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 5.9940000000 1.0000000000 0.0000000000 0.0000000000 - 1.7450000000 0.0000000000 1.0000000000 0.0000000000 - 0.5600000000 0.0000000000 0.0000000000 1.0000000000 -# -Li SZV-GTH - 1 - 1 0 0 5 2 - 7.2610457926 -0.2798628497 0.0501840556 - 2.1056583087 -0.4477420790 0.1084202571 - 0.6439906571 -0.3912929157 0.1448363201 - 0.0797152017 -0.0282408543 -0.4643021689 - 0.0294029590 0.0106542324 -0.6220213304 -# -Li DZVP-GTH - 2 - 1 0 1 5 3 2 - 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000 - 2.1056583087 -0.4477420790 0.1084202571 0.0000000000 0.0000000000 0.0000000000 - 0.6439906571 -0.3912929157 0.1448363201 0.0000000000 1.0000000000 0.0000000000 - 0.0797152017 -0.0282408543 -0.4643021689 0.0000000000 0.0000000000 1.0000000000 - 0.0294029590 0.0106542324 -0.6220213304 1.0000000000 0.0000000000 0.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZVP-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZV2P-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1874000000 1.0000000000 0.0000000000 - 0.0801000000 0.0000000000 1.0000000000 -# -Li QZV2P-GTH - 2 - 1 0 1 7 5 4 - 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1874000000 1.0000000000 0.0000000000 - 0.0801000000 0.0000000000 1.0000000000 -# -Li QZV3P-GTH - 2 - 1 0 1 7 5 4 - 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.3440000000 1.0000000000 0.0000000000 0.0000000000 - 0.1530000000 0.0000000000 1.0000000000 0.0000000000 - 0.0680000000 0.0000000000 0.0000000000 1.0000000000 -# -Be SZV-GTH - 1 - 1 0 0 5 2 - 12.0759365620 -0.2957180545 0.0588372089 - 3.8545761940 -0.4334460398 0.1288856096 - 1.2504781570 -0.3784683226 0.1550415386 - 0.1871714430 -0.0264606251 -0.5160084709 - 0.0612757198 0.0081452640 -0.5935732462 -# -Be DZVP-GTH - 2 - 1 0 1 5 3 2 - 12.0759365620 -0.2957180545 0.0588372089 0.0000000000 0.0000000000 0.0000000000 - 3.8545761940 -0.4334460398 0.1288856096 0.0000000000 0.0000000000 0.0000000000 - 1.2504781570 -0.3784683226 0.1550415386 0.0000000000 0.0000000000 0.0000000000 - 0.1871714430 -0.0264606251 -0.5160084709 0.0000000000 1.0000000000 0.0000000000 - 0.0612757198 0.0081452640 -0.5935732462 1.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZVP-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZV2P-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3480000000 1.0000000000 0.0000000000 - 0.1803000000 0.0000000000 1.0000000000 -# -Be QZV2P-GTH - 2 - 1 0 1 7 5 4 - 16.8878782250 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3 3 - 0.1538000000 1.0000000000 0.0000000000 0.0000000000 - 0.0865000000 0.0000000000 1.0000000000 0.0000000000 - 0.0487000000 0.0000000000 0.0000000000 1.0000000000 -# -Mg SZV-GTH - 1 - 2 0 1 6 2 1 - 28.4894000448 -0.0662729183 0.0165018731 0.0464558886 - 11.7278204570 -0.1706135571 0.0374283767 0.1664914738 - 4.4443941842 0.2494781478 -0.0517347280 0.3580941241 - 1.6070266284 0.6423214818 -0.2647624258 0.4356599896 - 0.5690630460 0.2933234669 -0.0948461091 0.2229558550 - 0.0763496459 -0.0002717019 1.0630071183 0.0085986529 -# -Mg DZVP-GTH - 2 - 2 0 1 6 3 2 - 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 0.0000000000 - 11.7278204570 -0.1706135571 0.0374283767 0.0000000000 0.1664914738 0.0000000000 - 4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 0.0000000000 - 1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 0.0000000000 - 0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 0.0000000000 - 0.0763496459 -0.0002717019 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1.0000000000 -# -Mg QZV3P-GTH - 2 - 2 0 1 8 5 4 - 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000 - 18.2352594129 0.1600713964 0.0383890090 0.0000000000 0.0000000000 0.0000000000 -0.0880606004 0.0000000000 0.0000000000 0.0000000000 - 7.8322039250 0.0236151231 0.0063757667 0.0000000000 0.0000000000 0.0000000000 -0.2233078530 0.0000000000 0.0000000000 0.0000000000 - 3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000 - 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000 - 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000 - 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000 - 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.3570000000 1.0000000000 0.0000000000 0.0000000000 - 0.1944000000 0.0000000000 1.0000000000 0.0000000000 - 0.1060000000 0.0000000000 0.0000000000 1.0000000000 -# -Al SZV-GTH - 1 - 3 0 1 4 1 1 - 0.9504275958 0.2820078575 0.0257257859 - 0.2947366659 -0.2787607042 -0.2528156908 - 0.1124426785 -0.7494973519 -0.5124696636 - 0.0396003631 -0.1645895071 -0.3831165034 -# -Al DZVP-GTH - 2 - 3 0 1 4 2 2 - 0.9504275958 0.2820078575 0.0000000000 0.0257257859 0.0000000000 - 0.2947366659 -0.2787607042 0.0000000000 -0.2528156908 0.0000000000 - 0.1124426785 -0.7494973519 0.0000000000 -0.5124696636 0.0000000000 - 0.0396003631 -0.1645895071 1.0000000000 -0.3831165034 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZVP-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZV2P-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.4940000000 1.0000000000 0.0000000000 0.0000000000 - 0.1990000000 0.0000000000 1.0000000000 0.0000000000 - 0.0804000000 0.0000000000 0.0000000000 1.0000000000 -# -Si SZV-GTH - 1 - 3 0 1 4 1 1 - 1.2032403600 0.3290356759 0.0474536439 - 0.4688385970 -0.2533162616 -0.2594495462 - 0.1679853910 -0.7870936517 -0.5440932235 - 0.0575616890 -0.1909870193 -0.3623984652 -# -Si DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000 - 0.4688385970 -0.2533162616 0.0000000000 -0.2594495462 0.0000000000 - 0.1679853910 -0.7870936517 0.0000000000 -0.5440932235 0.0000000000 - 0.0575616890 -0.1909870193 1.0000000000 -0.3623984652 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZVP-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZV2P-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.7600000000 1.0000000000 0.0000000000 0.0000000000 - 0.3020000000 0.0000000000 1.0000000000 0.0000000000 - 0.1200000000 0.0000000000 0.0000000000 1.0000000000 -# -P SZV-GTH - 1 - 3 0 1 4 1 1 - 1.4960907993 0.3653124842 0.0816205767 - 0.7169067467 -0.2125748699 -0.2627397053 - 0.2411464781 -0.8136091436 -0.5627246555 - 0.0803414677 -0.2362413556 -0.3691448735 -# -P DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000 - 0.7169067467 -0.2125748699 0.0000000000 -0.2627397053 0.0000000000 - 0.2411464781 -0.8136091436 0.0000000000 -0.5627246555 0.0000000000 - 0.0803414677 -0.2362413556 1.0000000000 -0.3691448735 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.0360000000 1.0000000000 0.0000000000 0.0000000000 - 0.4130000000 0.0000000000 1.0000000000 0.0000000000 - 0.1650000000 0.0000000000 0.0000000000 1.0000000000 -# -S SZV-GTH - 1 - 3 0 1 4 1 1 - 1.8379629578 0.3832142891 0.1221358296 - 1.0357730084 -0.1682257315 -0.2752002461 - 0.3297969875 -0.8258488166 -0.5729054592 - 0.1073535471 -0.2832758052 -0.3825468137 -# -S DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000 - 1.0357730084 -0.1682257315 0.0000000000 -0.2752002461 0.0000000000 - 0.3297969875 -0.8258488166 0.0000000000 -0.5729054592 0.0000000000 - 0.1073535471 -0.2832758052 1.0000000000 -0.3825468137 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.2500000000 1.0000000000 0.0000000000 0.0000000000 - 0.5040000000 0.0000000000 1.0000000000 0.0000000000 - 0.2030000000 0.0000000000 0.0000000000 1.0000000000 -# -Cl SZV-GTH - 1 - 3 0 1 4 1 1 - 2.2321759828 0.3787844947 0.1555385229 - 1.3787736290 -0.1239714599 -0.2931741896 - 0.4264904045 -0.8298226129 -0.5781097351 - 0.1366670312 -0.3175023225 -0.3901110870 -# -Cl DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000 - 1.3787736290 -0.1239714599 0.0000000000 -0.2931741896 0.0000000000 - 0.4264904045 -0.8298226129 0.0000000000 -0.5781097351 0.0000000000 - 0.1366670312 -0.3175023225 1.0000000000 -0.3901110870 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.5510000000 1.0000000000 0.0000000000 0.0000000000 - 0.6280000000 0.0000000000 1.0000000000 0.0000000000 - 0.2540000000 0.0000000000 0.0000000000 1.0000000000 -# -Ar SZV-GTH - 1 - 3 0 1 4 1 1 - 2.6436341408 0.3737594656 0.1735190188 - 1.6948954231 -0.0996534757 -0.3100915552 - 0.5231109619 -0.8315200024 -0.5807564917 - 0.1663306660 -0.3339930084 -0.3879330451 -# -Ar DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.6436341408 0.3737594656 0.0000000000 0.1735190188 0.0000000000 - 1.6948954231 -0.0996534757 0.0000000000 -0.3100915552 0.0000000000 - 0.5231109619 -0.8315200024 0.0000000000 -0.5807564917 0.0000000000 - 0.1663306660 -0.3339930084 1.0000000000 -0.3879330451 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV2P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV3P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.8730000000 1.0000000000 0.0000000000 0.0000000000 - 0.7630000000 0.0000000000 1.0000000000 0.0000000000 - 0.3110000000 0.0000000000 0.0000000000 1.0000000000 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp index 0b1eb5b496..405270f032 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -69,6 +69,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp index 53eaef2d0b..39554ed547 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 20 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp index daa8958b92..0921d06f31 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../BASIS_SET + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -33,7 +33,7 @@ &END DFT &MM &FORCEFIELD - parmfile 2H2O.pot + parmfile ../sample_pot/2H2O.pot parmtype CHM &spline rcut_nb 5.2917720830 @@ -49,12 +49,12 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -99,9 +99,9 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY - CONN_FILE 2H2O.psf + CONN_FILE ../sample_psf/2H2O.psf CONNECTIVITY UPSF - COORD_FILE 2H2O.pdb + COORD_FILE ../sample_pdb/2H2O.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp index 97a21ae560..dd7840abb1 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp index 11bc1d4c1a..f3891c94b4 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 80 @@ -74,6 +74,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 13.0 13.0 13.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp index e3805c3698..4032de9297 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp index 8a9431f806..90f323cb12 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp index 4d66261e1d..dd293dab86 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp index 364b5973a8..8b213a9663 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL NOCENTER &CELL ABC 6.0 6.0 6.0 diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp index 75c5120dca..387ee0dbbb 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL NOCENTER NOCENTER0 &CELL diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp index 78ff1fd340..021ebcbdda 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp index e7f125626d..af91cdb42b 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -69,6 +69,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp index bd10df477f..5cf6bc9910 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../BASIS_SET + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -24,7 +24,7 @@ &END DFT &MM &FORCEFIELD - parmfile 2H2O.pot + parmfile ../sample_pot/2H2O.pot parmtype CHM &spline rcut_nb 5.2917720830 @@ -40,13 +40,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -86,9 +86,9 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY - CONN_FILE 2H2O.psf + CONN_FILE ../sample_psf/2H2O.psf CONNECTIVITY UPSF - COORD_FILE 2H2O.pdb + COORD_FILE ../sample_pdb/2H2O.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp index 1f2e084fce..39f0318d3a 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp index c057a5b1c8..dba1894bd6 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp index 9e564b6614..fe03a04519 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp index 0bffaf6613..9dfd519a67 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp index 780679fbe5..043ddaacec 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-1.inp index 556f4ef79a..c6a40bda65 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 100 @@ -68,6 +68,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-2.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-2.inp index 05299fa8a3..bbd9ccfe0b 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-2.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-grid-2.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -69,6 +69,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp index fcc3958b1e..8a61a67d74 100644 --- a/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../BASIS_SET + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile 2H2O.pot + parmfile ../sample_pot/2H2O.pot parmtype CHM &spline rcut_nb 5.2917720830 @@ -36,13 +36,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM &END CELL ECOUPL NONE NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &QM_KIND H MM_INDEX 5 6 &END QM_KIND @@ -67,9 +67,9 @@ POTENTIAL GTH-BLYP-q6 &END KIND &TOPOLOGY - CONN_FILE 2H2O.psf + CONN_FILE ../sample_psf/2H2O.psf CONNECTIVITY UPSF - COORD_FILE 2H2O.pdb + COORD_FILE ../sample_pdb/2H2O.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-10.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp index 5951f5ca5f..d3e5216180 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-11.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp index 24350e0f52..9eff20e403 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-12.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp index 0a0878568c..7658b20dc3 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-13.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp index 9ad48a65d4..22220032d6 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-14.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp index a27deb1db8..6f94b5e843 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-15.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp index 5f25906b0a..fd7ce616b6 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-16.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp index c5666649f0..b880f586a2 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-16.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-17.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp index e3d4da27c5..090db95192 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-17.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-18.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp index 2723776351..3ca7e029b6 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-18.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-2.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp index 3771f6a402..9bb9835e47 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-3.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp index 788407297f..f509d2e630 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-4.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp index 244f2f8283..8337065a91 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-5.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp index 2c85a314ea..d1bb881de7 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-6.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp index 9c478d93e1..c20858d5c0 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-7.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp index 56e3735092..ac403c62e7 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-8.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp index 307b037974..f8f7bf9739 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp similarity index 97% rename from tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-9.inp rename to tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp index 3c34cd761f..9a27d89749 100644 --- a/tests/QMMM/QS/regtest-2/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 30 diff --git a/tests/QMMM/QS/regtest-2/TEST_FILES b/tests/QMMM/QS/regtest-2-erf/TEST_FILES similarity index 95% rename from tests/QMMM/QS/regtest-2/TEST_FILES rename to tests/QMMM/QS/regtest-2-erf/TEST_FILES index 0e3f32e3c6..a324c03364 100644 --- a/tests/QMMM/QS/regtest-2/TEST_FILES +++ b/tests/QMMM/QS/regtest-2-erf/TEST_FILES @@ -21,5 +21,3 @@ H2O-qmmm-gauss-14-geep-15.inp 1 H2O-qmmm-gauss-14-geep-16.inp 1 H2O-qmmm-gauss-14-geep-17.inp 1 H2O-qmmm-gauss-14-geep-18.inp 1 -#constraints -water_3_dist.inp 2 diff --git a/tests/QMMM/QS/regtest-2/TEST_FILES_RESET b/tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET similarity index 100% rename from tests/QMMM/QS/regtest-2/TEST_FILES_RESET rename to tests/QMMM/QS/regtest-2-erf/TEST_FILES_RESET diff --git a/tests/QMMM/QS/regtest-2/tidy b/tests/QMMM/QS/regtest-2-erf/tidy similarity index 100% rename from tests/QMMM/QS/regtest-2/tidy rename to tests/QMMM/QS/regtest-2-erf/tidy diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp new file mode 100644 index 0000000000..62619d592b --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 10 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp new file mode 100644 index 0000000000..8f80a7ad74 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 11 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp new file mode 100644 index 0000000000..96a15416c1 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 12 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp new file mode 100644 index 0000000000..790b72e714 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 13 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp new file mode 100644 index 0000000000..82be660d6f --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 14 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp new file mode 100644 index 0000000000..e4d206514b --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 15 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp new file mode 100644 index 0000000000..abd43801b6 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 16 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp new file mode 100644 index 0000000000..ad4764d44c --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 17 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp new file mode 100644 index 0000000000..12fa73e669 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 18 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp new file mode 100644 index 0000000000..3d8d5bd090 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 2 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp new file mode 100644 index 0000000000..abe186dcde --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 3 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp new file mode 100644 index 0000000000..3c7f500c74 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 4 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp new file mode 100644 index 0000000000..e14864e754 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 5 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp new file mode 100644 index 0000000000..3036a5b0dc --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 6 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp new file mode 100644 index 0000000000..9497b06cf8 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 7 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp new file mode 100644 index 0000000000..b82d6f0a9f --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 8 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp new file mode 100644 index 0000000000..fec2544c82 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp @@ -0,0 +1,143 @@ + +&FORCE_EVAL + METHOD QMMM + &DFT + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atoms O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atoms H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 13.0 13.0 13.0 + UNIT ANGSTROM + &END CELL + ECOUPL S-WAVE + NOCOMPATIBILITY + USE_GEEP_LIB 9 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES b/tests/QMMM/QS/regtest-2-swave/TEST_FILES new file mode 100644 index 0000000000..ac6931d73a --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/TEST_FILES @@ -0,0 +1,23 @@ +# runs are executed in the same order as in this file +# the second field tells which test should be run in order to compare with the last available output +# e.g. 0 means do not compare anything, running is enough +# 1 compares the last total energy in the file +# for details see cp2k/tools/do_regtest +#GEEP library for S-WAVE expansion +H2O-qmmm-gauss-14-geep-2.inp 1 +H2O-qmmm-gauss-14-geep-3.inp 1 +H2O-qmmm-gauss-14-geep-4.inp 1 +H2O-qmmm-gauss-14-geep-5.inp 1 +H2O-qmmm-gauss-14-geep-6.inp 1 +H2O-qmmm-gauss-14-geep-7.inp 1 +H2O-qmmm-gauss-14-geep-8.inp 1 +H2O-qmmm-gauss-14-geep-9.inp 1 +H2O-qmmm-gauss-14-geep-10.inp 1 +H2O-qmmm-gauss-14-geep-11.inp 1 +H2O-qmmm-gauss-14-geep-12.inp 1 +H2O-qmmm-gauss-14-geep-13.inp 1 +H2O-qmmm-gauss-14-geep-14.inp 1 +H2O-qmmm-gauss-14-geep-15.inp 1 +H2O-qmmm-gauss-14-geep-16.inp 1 +H2O-qmmm-gauss-14-geep-17.inp 1 +H2O-qmmm-gauss-14-geep-18.inp 1 diff --git a/tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET b/tests/QMMM/QS/regtest-2-swave/TEST_FILES_RESET new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/QMMM/QS/regtest-2-swave/tidy b/tests/QMMM/QS/regtest-2-swave/tidy new file mode 100644 index 0000000000..8e44cbdbc5 --- /dev/null +++ b/tests/QMMM/QS/regtest-2-swave/tidy @@ -0,0 +1,18 @@ +#!/bin/tcsh +# Script to clean files after execution of a test +echo "This script will clean the directory" $PWD "from scratch files.." +echo +foreach file (`cvs update -A -P|grep '? '|awk '{print $2}'`) + if ( ${file:e} == 'inp' ) then + echo "This files could be a new input file you don't want to be deleted.. Do you really want it deleted?" + if ( $1 == "-int" ) then + echo "You requested to run the cleaning script interactively! Forget about complains!" + rm -f $file + else + rm -i $file + endif + else + rm -f $file + endif +end +rm -f *.bak diff --git a/tests/QMMM/QS/regtest-2/2H2O.pdb b/tests/QMMM/QS/regtest-2/2H2O.pdb deleted file mode 100644 index 6dcab3fc85..0000000000 --- a/tests/QMMM/QS/regtest-2/2H2O.pdb +++ /dev/null @@ -1,8 +0,0 @@ -ATOM 1 O WAT 1 0.000 0.000 0.000 1.00 0.00 O -ATOM 2 H1 WAT 1 0.000 0.000 0.947 1.00 0.00 H -ATOM 3 H2 WAT 1 0.896 0.000 -0.317 1.00 0.00 H -TER -ATOM 4 O WAT 2 -2.114 0.000 -1.712 1.00 0.00 O -ATOM 5 H1 WAT 2 -1.449 0.000 -1.034 1.00 0.00 H -ATOM 6 H2 WAT 2 -2.975 0.000 -1.311 1.00 0.00 H -END diff --git a/tests/QMMM/QS/regtest-2/2H2O.pot b/tests/QMMM/QS/regtest-2/2H2O.pot deleted file mode 100644 index 39fee2cdb9..0000000000 --- a/tests/QMMM/QS/regtest-2/2H2O.pot +++ /dev/null @@ -1,76 +0,0 @@ -*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< -*>>>>>>> Generated on :: 20041222 165204.289 +0100 by :: teo <<<<<<< -*>>>>>>> Teddy <<<<<<< -*>>>>>>> Leap Title :: <<<<<<< -*>>>>>>> Send all comments related to the FFs conversion to <<<<<<< -*>>>>>>> teodoro.laino@gmail.com <<<<<<< - -BONDS -! -!V(bond) = Kb(b - b0)**2 -! -!Kb: kcal/mole/A**2 -!b0: A -! -!atom type Kb b0 -! -HW OW 553.000000000 0.957200000 -HW HW 553.000000000 1.513600000 - -ANGLES -! -!V(angle) = Ktheta(Theta - Theta0)**2 -! -!V(Urey-Bradley) = Kub(S - S0)**2 -! -!Ktheta: kcal/mole/rad**2 -!Theta0: degrees -!Kub: kcal/mole/A**2 (Urey-Bradley) -!S0: A -! -!atom types Ktheta Theta0 Kub S0 -! - -DIHEDRALS -! -!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) -! -!Kchi: kcal/mole -!n: multiplicity -!delta: degrees -! -!atom types Kchi n delta -! - -IMPROPER -! -!V(improper) = Kpsi(psi - psi0)**2 -! -!Kpsi: kcal/mole/rad**2 -!psi0: degrees -!note that the second column of numbers (0) is ignored -! -!atom types Kpsi psi0 -! - -NONBONDED -! -!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] -! -!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) -!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j -! -!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 -! -OW 0.000000000 0.152000000 1.768300000 -HW 0.000000000 0.000000000 0.000000000 - -END - -! -! This Section can be cutted & pasted into the Fist input file.. -! -CHARGES -OW -0.834000000 -HW 0.417000000 -END CHARGES diff --git a/tests/QMMM/QS/regtest-2/2H2O.psf b/tests/QMMM/QS/regtest-2/2H2O.psf deleted file mode 100644 index d6f3fd0872..0000000000 --- a/tests/QMMM/QS/regtest-2/2H2O.psf +++ /dev/null @@ -1,34 +0,0 @@ -PSF - - 1 !NTITLE - Conversion from AMBER PARMTOP :: - - 6 !NATOM - 1 MOL1 1 WAT O OW -0.83400 16.00000 0 - 2 MOL1 1 WAT H1 HW 0.41700 1.00800 0 - 3 MOL1 1 WAT H2 HW 0.41700 1.00800 0 - 4 MOL2 2 WAT O OW -0.83400 16.00000 0 - 5 MOL2 2 WAT H1 HW 0.41700 1.00800 0 - 6 MOL2 2 WAT H2 HW 0.41700 1.00800 0 - - 6 !NBOND - 3 1 2 1 2 3 6 4 - 5 4 5 6 - - 0 !NTHETA - - - 0 !NPHI - - - 0 !NIMPHI - - - 0 !NDON - - 0 !NACC - - 0 !NNB - - 0 !NGRP - diff --git a/tests/QMMM/QS/regtest-2/BASIS_SET b/tests/QMMM/QS/regtest-2/BASIS_SET deleted file mode 100644 index 77e30dfa42..0000000000 --- a/tests/QMMM/QS/regtest-2/BASIS_SET +++ /dev/null @@ -1,3992 +0,0 @@ -# these basis sets are only intended for testing and finding bugs, they do *not* make any sense for other calculations - -# -H DZ-ANO - 2 - 1 0 0 8 3 - 188.6144500000 0.0009639000 -0.0013119000 0.0024224000 - 28.2765960000 0.0074920000 -0.0103451000 0.0203382000 - 6.4248300000 0.0375954000 -0.0504953000 0.0896394000 - 1.8150410000 0.1433950000 -0.2073855000 0.4422907000 - 0.5910630000 0.3486363000 -0.4350885000 0.5757144000 - 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000 - 0.0798910000 0.1651066000 0.3225260000 -0.6721538000 - 0.0279620000 0.0210229000 0.7072754000 1.1417685000 - 2 1 1 4 2 - 2.3050000000 0.1127902000 -0.2108688000 - 0.8067500000 0.4185075000 -0.5943796000 - 0.2823620000 0.4700077000 0.0896889000 - 0.0988270000 0.1826260000 0.8611634000 -# -O DZ-ANO - 3 - 1 0 0 14 4 - 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000 - 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000 - 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000 - 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000 - 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000 - 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000 - 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000 - 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000 - 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000 - 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000 - 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000 - 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000 - 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000 - 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000 - 2 1 1 9 3 - 200.0000000000 0.0008933000 -0.0008384000 0.0012618000 - 46.5333670000 0.0073690000 -0.0068491000 0.0111628000 - 14.6218090000 0.0349392000 -0.0328505000 0.0518316000 - 5.3130640000 0.1152985000 -0.1100060000 0.1978845000 - 2.1025250000 0.2583231000 -0.3135263000 0.5707652000 - 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000 - 0.3375970000 0.3238789000 0.2217243000 -0.8982077000 - 0.1288920000 0.1467989000 0.5622616000 0.2666643000 - 0.0451120000 0.0336127000 0.3013251000 0.6258994000 - 3 2 2 4 2 - 3.7500000000 0.1284934000 -0.2182055000 - 1.3125000000 0.5211884000 -0.4817695000 - 0.4593750000 0.4345784000 0.1357595000 - 0.1607810000 0.1457409000 0.8297734000 -# -Si DZ-ANO - 4 - 1 0 0 17 5 - 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800 - 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500 - 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200 - 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800 - 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200 - 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300 - 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000 - 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000 - 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100 - 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100 - 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000 - 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000 - 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000 - 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000 - 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000 - 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600 - 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000 - 2 1 1 12 4 - 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000 - 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000 - 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000 - 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000 - 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000 - 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000 - 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000 - 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800 - 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000 - 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000 - 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000 - 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000 - 3 2 2 5 2 - 2.0105333000 0.0222105100 -0.0019527000 - 0.7910981000 0.1035698000 0.1535609200 - 0.3112787000 0.5081316400 0.4895933200 - 0.1224809000 0.3511753500 0.1138756000 - 0.0489924000 0.2507112700 -0.9848990000 - 4 3 3 2 1 - 0.8000000000 0.7000000000 - 0.3000000000 0.4000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations -# -# Segmented contraction -# -################################################################################ -# -H (41) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 -# -H (41/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He (51) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 -# -He (51/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li (6111/311) DZVP-ALLELECTRON DZVP-ALL - 7 - 1 0 0 6 1 - 605.7054000000 0.0022800000 - 90.8609100000 0.0174600000 - 20.6312700000 0.0834000000 - 5.7384460000 0.2607400000 - 1.7515260000 0.4726300000 - 0.5463901000 0.3090700000 - 2 0 0 1 1 - 0.8427234000 1.0000000000 - 3 0 0 1 1 - 0.0674483300 1.0000000000 - 4 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 3 1 - 2.7700000000 0.0119900000 - 0.6300000000 0.0543800000 - 0.1850000000 0.1724600000 - 3 1 1 1 1 - 0.0544000000 1.0000000000 - 4 1 1 1 1 - 0.0160000000 1.0000000000 -# -Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 5 - 1 0 0 6 1 - 605.7054000000 -0.0022870220 - 90.8609100000 -0.0174528000 - 20.6312700000 -0.0836970200 - 5.7384460000 -0.2597485000 - 1.7515260000 -0.4794613000 - 0.5463901000 -0.3233006000 - 2 0 0 2 1 - 0.8427234000 0.0748609200 - 0.0674483300 -0.6546490000 - 3 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 1 1 - 0.0773000000 1.0000000000 - 3 2 2 1 1 - 0.1220000000 1.0000000000 -# -Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL - 5 - 1 0 0 6 1 - 1203.4140000000 0.0020504250 - 180.2457000000 0.0157077700 - 40.8000500000 0.0768315300 - 11.3365400000 0.2480252000 - 3.5034830000 0.4798452000 - 1.1091220000 0.3371459000 - 2 0 0 2 1 - 1.9593420000 -0.0750455400 - 0.1652013000 0.5813557000 - 3 0 0 1 1 - 0.0552207800 1.0000000000 - 2 1 1 1 1 - 0.1500000000 1.0000000000 - 3 2 2 1 1 - 0.2500000000 1.0000000000 -# -B (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 1915.1670000000 -0.0020395200 - 287.1831000000 -0.0155965800 - 65.1571700000 -0.0762442400 - 18.1958300000 -0.2479244000 - 5.7015380000 -0.4790823000 - 1.8438370000 -0.3352953000 - 2 0 0 2 1 - 3.4914300000 0.0774223700 - 0.3050560000 -0.5741239000 - 3 0 0 1 1 - 0.0964865000 1.0000000000 - 2 1 1 4 1 - 11.6874200000 0.0150861200 - 2.6307750000 0.0888157000 - 0.7442269000 0.2903682000 - 0.2304761000 0.4994433000 - 3 1 1 1 1 - 0.0699380500 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 2808.0640000000 0.0020178300 - 421.1383000000 0.0154332000 - 95.5866200000 0.0755815500 - 26.7390000000 0.2478282000 - 8.4328270000 0.4793725000 - 2.7605820000 0.3338344000 - 2 0 0 2 1 - 5.4470040000 -0.0778407700 - 0.4792422000 0.5689560000 - 3 0 0 1 1 - 0.1461565000 1.0000000000 - 2 1 1 4 1 - 18.1308500000 0.0158547300 - 4.0998830000 0.0956827700 - 1.1858370000 0.3049119000 - 0.3685974000 0.4935017000 - 3 1 1 1 1 - 0.1097200000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 3845.4150000000 0.0020186080 - 577.5332000000 0.0154077600 - 131.3198000000 0.0753714000 - 36.8237800000 0.2482122000 - 11.6701200000 0.4798274000 - 3.8542600000 0.3318012000 - 2 0 0 2 1 - 7.8295610000 -0.0776668700 - 0.6877351000 0.5654598000 - 3 0 0 1 1 - 0.2040388000 1.0000000000 - 2 1 1 4 1 - 26.8098400000 0.0154663100 - 6.0681540000 0.0964396800 - 1.7676260000 0.3083610000 - 0.5466728000 0.4911597000 - 3 1 1 1 1 - 0.1587289000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 5222.9020000000 -0.0019363720 - 782.5399000000 -0.0148506700 - 177.2674000000 -0.0733187000 - 49.5166900000 -0.2451162000 - 15.6664400000 -0.4802847000 - 5.1793600000 -0.3359427000 - 2 0 0 2 1 - 10.6014400000 0.0788058200 - 0.9423171000 -0.5676952000 - 3 0 0 1 1 - 0.2774746000 1.0000000000 - 2 1 1 4 1 - 33.4241300000 0.0175603300 - 7.6221710000 0.1076300000 - 2.2382090000 0.3235255000 - 0.6867300000 0.4832229000 - 3 1 1 1 1 - 0.1938135000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 6384.7140000000 -0.0020301590 - 958.8865000000 -0.0154981000 - 218.1901000000 -0.0757786900 - 61.3647300000 -0.2502724000 - 19.6029000000 -0.4801086000 - 6.5648830000 -0.3271614000 - 2 0 0 2 1 - 13.8106900000 0.0790706600 - 1.2298670000 -0.5681216000 - 3 0 0 1 1 - 0.3584713000 1.0000000000 - 2 1 1 4 1 - 42.4699100000 0.0183170400 - 9.7138810000 0.1124513000 - 2.8640390000 0.3297771000 - 0.8746054000 0.4799772000 - 3 1 1 1 1 - 0.2425071000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 7883.8260000000 0.0020374790 - 1184.4060000000 0.0155468100 - 269.6731000000 0.0759637700 - 75.9416500000 0.2511027000 - 24.3210900000 0.4804765000 - 8.1832560000 0.3251142000 - 2 0 0 2 1 - 17.4495200000 -0.0790099700 - 1.5516320000 0.5676274000 - 3 0 0 1 1 - 0.4476986000 1.0000000000 - 2 1 1 4 1 - 52.9038100000 0.0187910600 - 12.1233600000 0.1157605000 - 3.5859220000 0.3342627000 - 1.0921630000 0.4778038000 - 3 1 1 1 1 - 0.2994419000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019500000 - 1487.4550000000 0.0148800000 - 337.9539000000 0.0732600000 - 94.9139500000 0.2450700000 - 30.3415000000 0.4787800000 - 10.1908400000 0.3327300000 - 2 0 0 3 1 - 21.2296500000 -0.0917500000 - 1.9804180000 0.5721000000 - 0.6188824000 0.4550100000 - 3 0 0 2 1 - 0.6991738000 -0.1150200000 - 0.0618270500 0.6934500000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 5 1 - 73.0853100000 -0.0165900000 - 16.8645600000 -0.1059900000 - 5.0553910000 -0.3220200000 - 1.5920210000 -0.4903600000 - 0.4702690000 -0.3121800000 - 3 1 1 2 1 - 0.1700000000 0.0412900000 - 0.0647000000 0.4041200000 - 4 1 1 1 1 - 0.0170000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019504590 - 1487.4550000000 0.0149171200 - 337.9539000000 0.0734165800 - 94.9139500000 0.2456910000 - 30.3415000000 0.4795611000 - 10.1908400000 0.3337213000 - 2 0 0 3 1 - 21.2296500000 0.0823028800 - 1.9804180000 -0.5608480000 - 0.6188824000 -0.5224378000 - 3 0 0 2 1 - 0.6991738000 0.0920975500 - 0.0618270500 -0.6708252000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 4 1 - 73.0853100000 0.0167176300 - 16.8645600000 0.1065395000 - 5.0553910000 0.3242217000 - 1.5920210000 0.4891362000 - 3 1 1 1 1 - 0.4702690000 1.0000000000 - 4 1 1 1 1 - 0.0647000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 12436.6700000000 -0.0018333240 - 1862.2230000000 -0.0140828100 - 421.3745000000 -0.0700956200 - 117.6930000000 -0.2387718000 - 37.4314500000 -0.4787377000 - 12.5054900000 -0.3447773000 - 2 0 0 3 1 - 25.4514000000 0.0852139700 - 2.4528770000 -0.5646916000 - 0.8051333000 -0.5157275000 - 3 0 0 2 1 - 1.0820080000 -0.1113334000 - 0.1083340000 0.6481452000 - 4 0 0 1 1 - 0.0399073500 1.0000000000 - 2 1 1 4 1 - 92.4632200000 0.0162715700 - 21.5017700000 0.1045630000 - 6.5374420000 0.3224328000 - 2.1180810000 0.4940399000 - 3 1 1 1 1 - 0.6583148000 1.0000000000 - 4 1 1 1 1 - 0.1061000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 14724.4500000000 0.0018181970 - 2205.4630000000 0.0139580500 - 499.3021000000 0.0695009200 - 139.5901000000 0.2371061000 - 44.4922800000 0.4776104000 - 14.9056900000 0.3476339000 - 2 0 0 3 1 - 30.0750700000 -0.0878851200 - 2.9838330000 0.5677370000 - 1.0209900000 0.5105008000 - 3 0 0 2 1 - 1.4927790000 0.1341424000 - 0.1692291000 -0.6656758000 - 4 0 0 1 1 - 0.0617449100 1.0000000000 - 2 1 1 5 1 - 127.9161000000 0.0133024200 - 29.7767800000 0.0896709600 - 9.0917390000 0.2981308000 - 3.0009870000 0.4962628000 - 0.9695584000 0.3301450000 - 3 1 1 2 1 - 0.3756001000 0.2050982000 - 0.1250989000 0.5518101000 - 4 1 1 1 1 - 0.0417398100 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 17268.5800000000 -0.0017973950 - 2586.6510000000 -0.0137970400 - 585.6364000000 -0.0687807200 - 163.7736000000 -0.2352508000 - 52.2670300000 -0.4766194000 - 17.5416800000 -0.3507726000 - 2 0 0 3 1 - 35.1241400000 0.0902137000 - 3.5654230000 -0.5722548000 - 1.2591470000 -0.5045537000 - 3 0 0 2 1 - 1.9470140000 -0.1508352000 - 0.2367573000 0.6745594000 - 4 0 0 1 1 - 0.0858966400 1.0000000000 - 2 1 1 5 1 - 159.6817000000 -0.0123932000 - 37.2581700000 -0.0850800400 - 11.4382500000 -0.2905513000 - 3.8278340000 -0.4985588000 - 1.2679000000 -0.3325624000 - 3 1 1 2 1 - 0.5344095000 -0.2264369000 - 0.1829031000 -0.5553035000 - 4 1 1 1 1 - 0.0617872600 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 20024.9400000000 -0.0017787230 - 2999.4410000000 -0.0136540700 - 679.0868000000 -0.0681441600 - 189.9439000000 -0.2336137000 - 60.6834800000 -0.4757401000 - 20.3982300000 -0.3535470000 - 2 0 0 3 1 - 40.5941600000 -0.0922427200 - 4.1972190000 0.5774677000 - 1.5192950000 0.4983773000 - 3 0 0 2 1 - 2.4458590000 0.1631695000 - 0.3116159000 -0.6787174000 - 4 0 0 1 1 - 0.1120101000 1.0000000000 - 2 1 1 5 1 - 195.3994000000 -0.0116298200 - 45.6667500000 -0.0811413200 - 14.0730700000 -0.2837707000 - 4.7572430000 -0.5004074000 - 1.6035060000 -0.3357758000 - 3 1 1 2 1 - 0.7039432000 -0.2471697000 - 0.2451145000 -0.5552025000 - 4 1 1 1 1 - 0.0831324000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 23050.0700000000 -0.0017566500 - 3451.8660000000 -0.0134893800 - 781.2787000000 -0.0674324900 - 218.4765000000 -0.2318604000 - 69.8326300000 -0.4749416000 - 23.4948000000 -0.3564992000 - 2 0 0 3 1 - 46.4823800000 -0.0940421700 - 4.8807490000 0.5828881000 - 1.8014760000 0.4923262000 - 3 0 0 2 1 - 2.9778040000 0.1731553000 - 0.3942510000 -0.6854363000 - 4 0 0 1 1 - 0.1417028000 1.0000000000 - 2 1 1 5 1 - 231.3313000000 0.0112789100 - 54.1461600000 0.0794256900 - 16.7576200000 0.2808799000 - 5.7193200000 0.5020190000 - 1.9560350000 0.3344146000 - 3 1 1 2 1 - 0.8955913000 0.2646811000 - 0.3094227000 0.5496127000 - 4 1 1 1 1 - 0.1021157000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 26351.4600000000 0.0017324290 - 3945.0570000000 0.0133109400 - 892.4384000000 0.0666748300 - 249.4174000000 0.2300506000 - 79.7215700000 0.4742307000 - 26.8311400000 0.3595240000 - 2 0 0 3 1 - 52.7853000000 -0.0956295900 - 5.6156430000 0.5880840000 - 2.1059080000 0.4866982000 - 3 0 0 2 1 - 3.5586150000 0.1806891000 - 0.4847981000 -0.6884829000 - 4 0 0 1 1 - 0.1733310000 1.0000000000 - 2 1 1 5 1 - 271.0782000000 -0.0109256700 - 63.5472100000 -0.0775909100 - 19.7371100000 -0.2775159000 - 6.7889940000 -0.5031933000 - 2.3480300000 -0.3348426000 - 3 1 1 2 1 - 1.1066860000 -0.2765381000 - 0.3829680000 -0.5466768000 - 4 1 1 1 1 - 0.1251133000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 29505.7700000000 -0.0017375040 - 4419.2160000000 -0.0133380900 - 1000.5770000000 -0.0667249100 - 280.0380000000 -0.2298887000 - 89.7120800000 -0.4735744000 - 30.2798800000 -0.3599160000 - 2 0 0 3 1 - 59.5144000000 0.0970257400 - 6.3997780000 -0.5933987000 - 2.4314710000 -0.4810804000 - 3 0 0 2 1 - 4.1875360000 -0.1864000000 - 0.5832562000 0.6895689000 - 4 0 0 1 1 - 0.2071081000 1.0000000000 - 2 1 1 5 1 - 313.0218000000 0.0106753000 - 73.4872300000 0.0763095300 - 22.8979900000 0.2751271000 - 7.9322150000 0.5040719000 - 2.7702700000 0.3346271000 - 3 1 1 2 1 - 1.3318950000 0.2877000000 - 0.4618615000 0.5447527000 - 4 1 1 1 1 - 0.1502194000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 33078.6500000000 0.0017266760 - 4954.9020000000 0.0132514200 - 1122.1310000000 0.0663142300 - 314.2081000000 0.2286724000 - 100.7763000000 0.4726698000 - 34.0613500000 0.3621416000 - 2 0 0 3 1 - 66.6029300000 -0.0984506600 - 7.2644560000 0.5941619000 - 2.8036790000 0.4799139000 - 3 0 0 3 1 - 4.8324390000 0.1972709000 - 0.7058188000 -0.6956473000 - 0.2697520000 -0.4228781000 - 4 0 0 2 1 - 0.3533535000 -0.1246783000 - 0.0420916300 0.7383633000 - 5 0 0 1 1 - 0.0174484800 1.0000000000 - 2 1 1 5 1 - 367.5115000000 -0.0100333200 - 86.2608600000 -0.0727348400 - 26.8979700000 -0.2679043000 - 9.3541250000 -0.5038367000 - 3.2920580000 -0.3426224000 - 3 1 1 2 1 - 1.6209190000 -0.2952722000 - 0.5872493000 -0.5563566000 - 4 1 1 1 1 - 0.2046941000 1.0000000000 - 5 1 1 1 1 - 0.0408000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 -0.0016562160 - 12027.3400000000 -0.0127092500 - 2724.2580000000 -0.0638517700 - 763.5617000000 -0.2221154000 - 246.0646000000 -0.4686049000 - 83.8683600000 -0.3733793000 - 2 0 0 3 1 - 161.7973000000 0.1066759000 - 18.7253700000 -0.6245943000 - 7.6364160000 -0.4496724000 - 3 0 0 3 1 - 14.1508300000 -0.2198077000 - 2.2528310000 0.7108760000 - 0.8644886000 0.4206572000 - 4 0 0 2 1 - 1.2230960000 0.1303169000 - 0.1429771000 -0.5708601000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089143100 - 236.6253000000 0.0669704300 - 74.8923200000 0.2584147000 - 26.9312500000 0.5070620000 - 9.9267760000 0.3407511000 - 3 1 1 3 1 - 5.3446650000 0.3313745000 - 2.0247480000 0.5459871000 - 0.7366331000 0.2494767000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 -0.0668891400 - 8.6058710000 -0.2907401000 - 2.6093410000 -0.4984195000 - 0.6852135000 -0.4697251000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 2 1 - 1.2230960000 -0.0785900000 - 0.1429771000 0.5949100000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 3 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 0.7366331000 0.2609100000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 0.6852135000 0.4480200000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL - 13 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 1 1 - 1.2230960000 1.0000000000 - 5 0 0 1 1 - 0.1429771000 1.0000000000 - 6 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 2 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 4 1 1 1 1 - 0.7366331000 1.0000000000 - 5 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 3 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 4 2 2 1 1 - 0.6852135000 1.0000000000 - 5 2 2 1 1 - 0.1100000000 1.0000000000 -# -Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 82904.2200000000 -0.0017313190 - 12444.2300000000 -0.0132328300 - 2829.8530000000 -0.0658900700 - 797.8929000000 -0.2261988000 - 259.0647000000 -0.4683912000 - 89.0795100000 -0.3669156000 - 2 0 0 3 1 - 173.6817000000 -0.1071624000 - 20.1665000000 0.6264982000 - 8.2470820000 0.4478206000 - 3 0 0 3 1 - 15.3165800000 -0.2212375000 - 2.4557490000 0.7091911000 - 0.9548777000 0.4224147000 - 4 0 0 2 1 - 1.4100030000 -0.1404652000 - 0.1693441000 0.6012745000 - 5 0 0 1 1 - 0.0592210000 1.0000000000 - 2 1 1 5 1 - 1085.1780000000 0.0088260260 - 256.1809000000 0.0664454900 - 81.1402500000 0.2574246000 - 29.2225200000 0.5071455000 - 10.7937000000 0.3414356000 - 3 1 1 3 1 - 5.8412900000 0.3312126000 - 2.2263660000 0.5463760000 - 0.8211640000 0.2468144000 - 4 1 1 1 1 - 0.1690000000 1.0000000000 - 3 2 2 4 1 - 38.0934700000 -0.0606966400 - 10.4237600000 -0.2760500000 - 3.2532520000 -0.4982638000 - 0.9097528000 -0.4689898000 - 4 2 2 1 1 - 0.1720000000 1.0000000000 -# -Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL - 11 - 1 0 0 6 1 - 115354.1000000000 0.0016893780 - 17308.3900000000 0.0129218500 - 3932.8540000000 0.0645566100 - 1107.7720000000 0.2228721000 - 359.6334000000 0.4668337000 - 123.6999000000 0.3726870000 - 2 0 0 3 1 - 239.1218000000 0.1093640000 - 28.2681300000 -0.6294377000 - 11.7505700000 -0.4449871000 - 3 0 0 3 1 - 21.8299600000 0.2318734000 - 3.6088260000 -0.7272457000 - 1.5164870000 -0.4055866000 - 4 0 0 2 1 - 2.5209370000 0.2202626000 - 0.4093415000 -0.7163121000 - 5 0 0 1 1 - 0.1530953000 1.0000000000 - 2 1 1 5 1 - 1580.3740000000 0.0081757200 - 373.0976000000 0.0625525000 - 118.3523000000 0.2484745000 - 42.8589600000 0.5054137000 - 15.9778700000 0.3523443000 - 3 1 1 3 1 - 8.7533270000 0.3283504000 - 3.5160330000 0.5437991000 - 1.4307380000 0.2357859000 - 4 1 1 2 1 - 0.7091507000 -0.3244162000 - 0.2656835000 -0.5395416000 - 5 1 1 1 1 - 0.0943995000 1.0000000000 - 3 2 2 4 1 - 61.5144200000 0.0595776800 - 17.1619800000 0.2843781000 - 5.5384710000 0.5281856000 - 1.6848170000 0.4047724000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-PADE - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000 -# -Be DZV-ALL-PADE - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000 -# -B DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000 - 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000 - 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000 - 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000 - 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000 - 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000 - 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000 - 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -# NEW -# -################################################################################ -# -H DZV-ALL-PADE-NEW - 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1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H TZV-ALL-PADE - 1 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 -# -H TZVP-ALL-PADE - 2 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He TZV-ALL-PADE - 1 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 -# -He TZVP-ALL-PADE - 2 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -B TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Al TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-BLYP - 1 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 -# -H DZVP-ALL-BLYP - 2 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -O TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000 - 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000 - 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000 - 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000 - 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000 - 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000 - 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000 - 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000 - 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -################################################################################ -# -# 6-31G* basis sets for allelectron calculations -# -################################################################################ -# -H 6-31G* - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 - 2.8253943650 0.2347269535 - 0.6401216923 0.8137573262 - 2 0 0 1 1 - 0.1612777588 1.0000000000 -# -He 6-31G* - 2 - 1 0 0 3 1 - 38.4216340000 0.0237660000 - 5.7780300000 0.1546790000 - 1.2417740000 0.4696300000 - 2 0 0 1 1 - 0.2979640000 1.0000000000 -# -Li 6-31G* - 4 - 1 0 0 6 1 - 642.4189150000 0.0021426078 - 96.7985153000 0.0162088715 - 22.0911212000 0.0773155725 - 6.2010702500 0.2457860520 - 1.9351176800 0.4701890040 - 0.6367357890 0.3454708450 - 2 0 1 3 1 1 - 2.3249184080 -0.0350917459 0.0089415080 - 0.6324303556 -0.1912328440 0.1410094640 - 0.0790534347 1.0839878000 0.9453636950 - 3 0 1 1 1 1 - 0.0359619718 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2000000000 1.0000000000 -# -Be 6-31G* - 4 - 1 0 0 6 1 - 1264.5856900000 0.0019447576 - 189.9368060000 0.0148350520 - 43.1590890000 0.0720905463 - 12.0986627000 0.2371541500 - 3.8063232200 0.4691986520 - 1.2728903000 0.3565202280 - 2 0 1 3 1 1 - 3.1964630980 -0.1126487290 0.0559801998 - 0.7478133038 -0.2295064090 0.2615506110 - 0.2199663302 1.1869167700 0.7939723390 - 3 0 1 1 1 1 - 0.0823099007 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -B 6-31G* - 4 - 1 0 0 6 1 - 2068.8822500000 0.0018662746 - 310.6495700000 0.0142514817 - 70.6830330000 0.0695516185 - 19.8610803000 0.2325729330 - 6.2993048400 0.4670787120 - 2.1270269700 0.3634314400 - 2 0 1 3 1 1 - 4.7279710710 -0.1303937970 0.0745975799 - 1.1903377360 -0.1307889510 0.3078466770 - 0.3594116829 1.1309444800 0.7434568340 - 3 0 1 1 1 1 - 0.1267512469 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C 6-31G* - 4 - 1 0 0 6 1 - 3047.5248800000 0.0018347371 - 457.3695180000 0.0140373228 - 103.9486850000 0.0688426222 - 29.2101553000 0.2321844430 - 9.2866629600 0.4679413480 - 3.1639269600 0.3623119850 - 2 0 1 3 1 1 - 7.8682723500 -0.1193324200 0.0689990666 - 1.8812885400 -0.1608541520 0.3164239610 - 0.5442492580 1.1434564400 0.7443082910 - 3 0 1 1 1 1 - 0.1687144782 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -N 6-31G* - 4 - 1 0 0 6 1 - 4173.5114600000 0.0018347722 - 627.4579110000 0.0139946270 - 142.9020930000 0.0685865518 - 40.2343293000 0.2322408730 - 12.8202129000 0.4690699480 - 4.3904370100 0.3604551990 - 2 0 1 3 1 1 - 11.6263618600 -0.1149611820 0.0675797439 - 2.7162798070 -0.1691174790 0.3239072960 - 0.7722183966 1.1458519500 0.7408951400 - 3 0 1 1 1 1 - 0.2120314975 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O 6-31G* - 4 - 1 0 0 6 1 - 5484.6716600000 0.0018310744 - 825.2349460000 0.0139501722 - 188.0469580000 0.0684450781 - 52.9645000000 0.2327143360 - 16.8975704000 0.4701928980 - 5.7996353400 0.3585208530 - 2 0 1 3 1 1 - 15.5396162500 -0.1107775490 0.0708742682 - 3.5999335860 -0.1480262620 0.3397528390 - 1.0137617500 1.1307670100 0.7271585770 - 3 0 1 1 1 1 - 0.2700058226 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F 6-31G* - 4 - 1 0 0 6 1 - 7001.7130900000 0.0018196169 - 1051.3660900000 0.0139160796 - 239.2856900000 0.0684053245 - 67.3974453000 0.2331857600 - 21.5199573000 0.4712674390 - 7.4031013000 0.3566185460 - 2 0 1 3 1 1 - 20.8479528000 -0.1085069750 0.0716287243 - 4.8083083400 -0.1464516580 0.3459121030 - 1.3440698600 1.1286885800 0.7224699570 - 3 0 1 1 1 1 - 0.3581513930 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Ne 6-31G* - 4 - 1 0 0 6 1 - 8425.8515300000 0.0018843480 - 1268.5194000000 0.0143368994 - 289.6214140000 0.0701096233 - 81.8590040000 0.2373732660 - 26.2515079000 0.4730071260 - 9.0947205100 0.3484012410 - 2 0 1 3 1 1 - 26.5321310000 -0.1071182870 0.0719095885 - 6.1017550100 -0.1461638210 0.3495133720 - 1.6962715300 1.1277735000 0.7199405120 - 3 0 1 1 1 1 - 0.4458187000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Na 6-31G* - 5 - 1 0 0 6 1 - 9993.2000000000 0.0019376600 - 1499.8900000000 0.0148070000 - 341.9510000000 0.0727055000 - 94.6796000000 0.2526290000 - 29.7345000000 0.4932420000 - 10.0063000000 0.3131690000 - 2 0 1 6 1 1 - 150.9630000000 -0.0035420800 0.0050016600 - 35.5878000000 -0.0439588000 0.0355109000 - 11.1683000000 -0.1097520000 0.1428250000 - 3.9020100000 0.1873980000 0.3386200000 - 1.3817700000 0.6466990000 0.4515790000 - 0.4663820000 0.3060580000 0.2732710000 - 3 0 1 3 1 1 - 0.4979660000 -0.2485030000 -0.0230225000 - 0.0843529000 -0.1317040000 0.9503590000 - 0.0666350000 1.2335200000 0.0598579000 - 4 0 1 1 1 1 - 0.0259544000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Mg 6-31G* - 5 - 1 0 0 6 1 - 11722.8000000000 0.0019778300 - 1759.9300000000 0.0151140000 - 400.8460000000 0.0739108000 - 112.8070000000 0.2491910000 - 35.9997000000 0.4879280000 - 12.1828000000 0.3196620000 - 2 0 1 6 1 1 - 189.1800000000 -0.0032371700 0.0049281300 - 45.2119000000 -0.0410079000 0.0349888000 - 14.3563000000 -0.1126000000 0.1407250000 - 5.1388600000 0.1486330000 0.3336420000 - 1.9065200000 0.6164970000 0.4449400000 - 0.7058870000 0.3648290000 0.2692540000 - 3 0 1 3 1 1 - 0.9293400000 -0.2122900000 -0.0224192000 - 0.2690350000 -0.1079850000 0.1922710000 - 0.1173790000 1.1758400000 0.8461810000 - 4 0 1 1 1 1 - 0.0421061000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Al 6-31G* - 5 - 1 0 0 6 1 - 13983.1000000000 0.0019426700 - 2098.7500000000 0.0148599000 - 477.7050000000 0.0728494000 - 134.3600000000 0.2468300000 - 42.8709000000 0.4872580000 - 14.5189000000 0.3234960000 - 2 0 1 6 1 1 - 239.6680000000 -0.0029261900 0.0046028500 - 57.4419000000 -0.0374083000 0.0331990000 - 18.2859000000 -0.1144870000 0.1362820000 - 6.5991400000 0.1156350000 0.3304760000 - 2.4904900000 0.6125950000 0.4491460000 - 0.9445450000 0.3937990000 0.2657040000 - 3 0 1 3 1 1 - 1.2779000000 -0.2276060000 -0.0175126000 - 0.3975900000 0.0014458300 0.2445330000 - 0.1600950000 1.0927900000 0.8049340000 - 4 0 1 1 1 1 - 0.0556577000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3250000000 1.0000000000 -# -Si 6-31G* - 5 - 1 0 0 6 1 - 16115.9000000000 0.0019594800 - 2425.5800000000 0.0149288000 - 553.8670000000 0.0728478000 - 156.3400000000 0.2461300000 - 50.0683000000 0.4859140000 - 17.0178000000 0.3250020000 - 2 0 1 6 1 1 - 292.7180000000 -0.0027809400 0.0044382600 - 69.8731000000 -0.0357146000 0.0326679000 - 22.3363000000 -0.1149850000 0.1347210000 - 8.1503900000 0.0935634000 0.3286780000 - 3.1345800000 0.6030170000 0.4496400000 - 1.2254300000 0.4189590000 0.2613720000 - 3 0 1 3 1 1 - 1.7273800000 -0.2446300000 -0.0177951000 - 0.5729220000 0.0043157200 0.2535390000 - 0.2221920000 1.0981800000 0.8006690000 - 4 0 1 1 1 1 - 0.0778369000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P 6-31G* - 5 - 1 0 0 6 1 - 19413.3000000000 0.0018516000 - 2909.4200000000 0.0142062000 - 661.3640000000 0.0699995000 - 185.7590000000 0.2400790000 - 59.1943000000 0.4847620000 - 20.0310000000 0.3352000000 - 2 0 1 6 1 1 - 339.4780000000 -0.0027821700 0.0045646200 - 81.0101000000 -0.0360499000 0.0336936000 - 25.8780000000 -0.1166310000 0.1397550000 - 9.4522100000 0.0968328000 0.3393620000 - 3.6656600000 0.6144180000 0.4509210000 - 1.4674600000 0.4037980000 0.2385860000 - 3 0 1 3 1 1 - 2.1562300000 -0.2529230000 -0.0177653000 - 0.7489970000 0.0328517000 0.2740580000 - 0.2831450000 1.0812500000 0.7854210000 - 4 0 1 1 1 1 - 0.0998317000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S 6-31G* - 5 - 1 0 0 6 1 - 21917.1000000000 0.0018692400 - 3301.4900000000 0.0142303000 - 754.1460000000 0.0696962000 - 212.7110000000 0.2384870000 - 67.9896000000 0.4833070000 - 23.0515000000 0.3380740000 - 2 0 1 6 1 1 - 423.7350000000 -0.0023767700 0.0040610100 - 100.7100000000 -0.0316930000 0.0306813000 - 32.1599000000 -0.1133170000 0.1304520000 - 11.8079000000 0.0560900000 0.3272050000 - 4.6311000000 0.5922550000 0.4528510000 - 1.8702500000 0.4550060000 0.2560420000 - 3 0 1 3 1 1 - 2.6158400000 -0.2503740000 -0.0145105000 - 0.9221670000 0.0669570000 0.3102630000 - 0.3412870000 1.0545100000 0.7544830000 - 4 0 1 1 1 1 - 0.1171670000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl 6-31G* - 5 - 1 0 0 6 1 - 25180.1000000000 0.0018329600 - 3780.3500000000 0.0140342000 - 860.4740000000 0.0690974000 - 242.1450000000 0.2374520000 - 77.3349000000 0.4830340000 - 26.2470000000 0.3398560000 - 2 0 1 6 1 1 - 491.7650000000 -0.0022973900 0.0039894000 - 116.9840000000 -0.0307137000 0.0303177000 - 37.4153000000 -0.1125280000 0.1298800000 - 13.7834000000 0.0450163000 0.3279510000 - 5.4521500000 0.5893530000 0.4535270000 - 2.2258800000 0.4652060000 0.2521540000 - 3 0 1 3 1 1 - 3.1864900000 -0.2518270000 -0.0142993000 - 1.1442700000 0.0615890000 0.3235720000 - 0.4203770000 1.0601800000 0.7435070000 - 4 0 1 1 1 1 - 0.1426570000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar 6-31G* - 5 - 1 0 0 6 1 - 28348.3000000000 0.0018252600 - 4257.6200000000 0.0139686000 - 969.8570000000 0.0687073000 - 273.2630000000 0.2362040000 - 87.3695000000 0.4822140000 - 29.6867000000 0.3420430000 - 2 0 1 6 1 1 - 575.8910000000 -0.0021597200 0.0038066500 - 136.8160000000 -0.0290775000 0.0292305000 - 43.8098000000 -0.1108270000 0.1264670000 - 16.2094000000 0.0276999000 0.3235100000 - 6.4608400000 0.5776130000 0.4548960000 - 2.6511400000 0.4886880000 0.2566300000 - 3 0 1 3 1 1 - 3.8602800000 -0.2555920000 -0.0159197000 - 1.4137300000 0.0378066000 0.3246460000 - 0.5166460000 1.0805600000 0.7439900000 - 4 0 1 1 1 1 - 0.1738880000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H SZV-GTH-PADE - 1 - 1 0 0 4 1 - 8.3744350009 -0.0238943732 - 1.8058681460 -0.1397943259 - 0.4852531032 -0.2530970874 - 0.1658235797 -0.6955307423 -# -H DZV-GTH-PADE - 1 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 -# -H DZV-GTH-PADE-CONFINED - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 -# -H DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-PADE-CONFINED - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-PADE - 1 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 -# -He DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-PADE - 1 - 1 0 0 6 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 -# -Li DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-PADE - 1 - 1 0 0 6 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 -# -Be DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000 - 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000 - 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000 - 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 4.3362505404 0.1490793580 -0.0878122158 - 1.2881820646 -0.0292634544 -0.2775568334 - 0.4037764944 -0.6882043984 -0.4712287175 - 0.1187878168 -0.3964423560 -0.4058040746 -# -C DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000 - 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000 - 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000 - 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000 - 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000 - 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000 - 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 6.1527081270 0.1506293354 -0.0950596846 - 1.8236453987 -0.0360069142 -0.2918844594 - 0.5676671941 -0.6942003416 -0.4739047963 - 0.1628232875 -0.3878973877 -0.3893444095 -# -N DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000 - 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000 - 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000 - 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 8.3044042305 0.1510163077 -0.0995678047 - 2.4579452461 -0.0393193874 -0.3011430914 - 0.7597363524 -0.6971729792 -0.4750852730 - 0.2136387585 -0.3841125601 -0.3798775565 -# -O DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000 - 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000 - 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000 - 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000 - 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000 - 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000 - 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 10.7079864789 0.1525178335 -0.1028649155 - 3.1757211287 -0.0450362306 -0.3085266108 - 0.9750975998 -0.6987425203 -0.4757649137 - 0.2701247513 -0.3801470840 -0.3724955108 -# -F DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000 - 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000 - 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000 - 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 13.7594457910 0.1483426269 -0.1044040672 - 4.0425314051 -0.0356303947 -0.3108896070 - 1.2355194419 -0.7010725739 -0.4760215931 - 0.3367033579 -0.3841124763 -0.3721573833 -# -Ne DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000 - 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000 - 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000 - 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na SZV-GTH-PADE - 1 - 2 0 1 6 2 1 - 17.6699685720 -0.1362341108 0.0270952595 0.0791962955 - 6.9071803380 -0.0645881804 0.0098743015 0.2184099565 - 2.6099085380 0.3866064317 -0.0737148250 0.3764868181 - 0.9649711690 0.5971408467 -0.2186736173 0.3922334703 - 0.3400394180 0.1756759463 -0.0301109343 0.1808450956 - 0.0432486776 -0.0017104609 1.0388873735 0.0057698929 -# -Na DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000 - 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000 - 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000 - 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000 - 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000 - 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000 - 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000 - 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000 - 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000 - 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000 - 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q2 - 2 - 3 0 0 4 2 - 2.9198644211 -0.0025733539 0.0000000000 - 0.8049484892 0.2058124895 0.0000000000 - 0.1126554966 -0.6457766724 0.0000000000 - 0.0413625487 -0.4747074468 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -Al DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000 - 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000 - 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000 - 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000 - 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000 - 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000 - 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.2032422345 0.3290350445 0.0474539126 - 0.4688409786 -0.2533118323 -0.2594473573 - 0.1679863234 -0.7870946277 -0.5440929303 - 0.0575619526 -0.1909898479 -0.3624010364 -# -Si DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000 - 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000 - 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000 - 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000 - 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000 - 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000 - 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.4961048190 0.3653028603 0.0816119465 - 0.7168717560 -0.2125795312 -0.2627452850 - 0.2411410649 -0.8136062969 -0.5627188034 - 0.0803403985 -0.2362293752 -0.3691372243 -# -P DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000 - 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000 - 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000 - 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.8379557070 0.3832201009 0.1221451195 - 1.0358088377 -0.1682229539 -0.2752006797 - 0.3298020165 -0.8258487331 -0.5729080701 - 0.1073546335 -0.2832847829 -0.3825524954 -# -S DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000 - 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000 - 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000 - 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000 - 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000 - 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000 - 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -Ar TEST-highangular-GTH-PADE - 3 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 - 3 0 5 1 1 1 1 1 1 1 - 2.0000000000 1.0000000000 1.0 1.0 1.0 1.0 1.0 -# -K DZVP-GTH-PADE - 2 - 3 0 1 6 3 3 - 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000 - 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000 - 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000 - 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000 - 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000 - 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 6 3 3 - 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000 - 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000 - 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000 - 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000 - 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000 - 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.614864 a.u. (DZV) -# -Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 3 0 1 4 3 2 - 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000 - 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000 - 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000 - 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -# Scandium -# -# Z(nuc) = 21 -# Z(eff) = 11 -# E(ref) = -46.447044 a.u. -# -Sc DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865 - 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932 - 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137 - 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705 - 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309 - 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.906922 a.u. -# -Ti DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505 - 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119 - 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864 - 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935 - 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943 - 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640 -# -# r(cov) = 2.494 a.u. -# E(ref) = -57.768017 a.u. -# -Ti DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688 - 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412 - 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233 - 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742 - 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049 - 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629 -# -# Vanadium -# -# Z(nuc) = 23 -# Z(eff) = 13 -# E(ref) = -71.188765 a.u. -# -V DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262 - 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040 - 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101 - 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208 - 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397 - 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584 -# -# Chromium -# -# Z(nuc) = 24 -# Z(eff) = 14 -# E(ref) = -86.421763 a.u. -# -Cr DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735 - 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574 - 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508 - 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055 - 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382 - 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944 -# -# Manganese -# -# Z(nuc) = 25 -# Z(eff) = 15 -# E(ref) = -103.693822 a.u. -# -Mn DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197 - 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441 - 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521 - 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142 - 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497 - 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336 -# -# Iron -# -# Z(nuc) = 26 -# Z(eff) = 16 -# E(ref) = -123.167637 a.u. -# -Fe DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973 - 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896 - 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670 - 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890 - 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614 - 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056 -# -# -# Cobalt -# -# Z(nuc) = 27 -# Z(eff) = 17 -# E(ref) = -145.074726 a.u. -# -Co DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329 - 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934 - 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695 - 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534 - 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030 - 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940 -# -# Nickel -# -# Z(nuc) = 28 -# Z(eff) = 18 -# E(ref) = -169.014868 a.u. (DZV) -# -Ni SZV-GTH-PADE-q18 SZV-GTH-PADE - 1 - 3 0 2 6 2 1 1 - 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104 - 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964 - 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353 - 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539 - 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814 - 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775 -# -Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 1 1 - 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528 - 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452 - 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726 - 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363 - 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216 - 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500 -# -Ni DZV-GTH-PADE-q18 DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181 - 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339 - 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868 - 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351 - 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148 - 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274 -# -Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456 - 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085 - 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476 - 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312 - 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551 - 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821 -# -# Z(nuc) = 28 -# Z(eff) = 10 -# E(ref) = -36.954230 a.u. -# -Ni DZV-GTH-PADE-q10 - 1 - 3 0 2 6 2 2 2 - 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062 - 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369 - 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016 - 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516 - 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785 - 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041 -# -# Copper -# -# Z(nuc) = 29 -# Z(eff) = 11 -# E(ref) = -47.922396 a.u. -# -Cu DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492 - 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062 - 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917 - 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212 - 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905 - 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979 -# -# Zinc -# -# Z(nuc) = 30 -# Z(eff) = 12 -# E(ref) = -60.408339 a.u. -# -Zn DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361 - 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057 - 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087 - 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612 - 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382 - 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633 -# -# r(cov) = 2.362 a.u. -# E(ref) = -60.299849 a.u. -# -Zn DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 2 2 - 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104 - 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901 - 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277 - 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487 - 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078 - 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665 -# -# Z(nuc) = 35 -# Z(eff) = 7 -# E(ref) = -13.399562 a.u. -# -Br DZVP-GTH-PADE - 2 - 4 0 1 6 2 2 - 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000 - 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000 - 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000 - 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000 - 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000 - 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -# Yttrium -# -# Z(nuc) = 39 -# Z(eff) = 11 -# E(ref) = -38.220903 a.u. (DZV) -# -Y SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813 - 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216 - 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520 - 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103 - 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916 - 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351 -# -Y SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321 - 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144 - 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704 - 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238 - 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487 - 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548 -# -Y DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000 - 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000 - 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000 - 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000 - 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000 - 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000 -# -Y DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000 - 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000 - 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000 - 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000 - 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000 - 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000 -# -# Zirconium -# -# Z(nuc) = 40 -# Z(eff) = 12 -# E(ref) = -46.893180 a.u. (DZV) -# -Zr SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635 - 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576 - 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769 - 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229 - 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932 - 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319 -# -Zr SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744 - 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657 - 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968 - 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546 - 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602 - 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227 -# -Zr DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000 - 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000 - 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000 - 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000 - 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000 - 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000 -# -Zr DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000 - 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000 - 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000 - 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000 - 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000 - 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000 -# -# Platinum -# -# Z(nuc) = 78 -# Z(eff) = 18 -# E(ref) = -120.876931 a.u. (DZV) -# -Pt SZV-GTH-PADE - 1 - 5 0 2 5 2 1 1 - 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127 - 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179 - 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585 - 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987 - 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014 -# -Pt DZV-GTH-PADE - 1 - 5 0 2 5 3 2 2 - 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000 - 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000 - 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000 - 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000 - 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000 -# -# r(cov) = 2.457 a.u. -# E(ref) = -120.704482 a.u. (DZV) -# -Pt SZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 2 1 1 - 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963 - 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083 - 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523 - 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550 - 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184 -# -Pt DZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 3 2 2 - 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000 - 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000 - 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000 - 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000 - 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 -# -H DZV-GTH-BLYP-CONFINED - 1 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 -# -H DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-BLYP-CONFINED - 2 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 -# -He DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 -# -Li DZVP-GTH-BLYP - 2 - 1 0 1 6 3 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 -# -Be DZVP-GTH-BLYP - 1 - 1 0 1 6 3 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000 - 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000 - 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000 - 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000 - 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000 - 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000 - 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000 - 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000 - 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000 - 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000 - 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000 - 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000 - 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-BLYP-CONFINED - 2 - 2 0 1 4 2 2 - 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000 - 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000 - 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000 - 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000 - 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000 - 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000 - 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000 - 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000 - 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000 - 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000 - 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000 - 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000 - 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000 - 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000 - 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000 - 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000 - 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000 - 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000 - 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000 - 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000 - 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000 - 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000 - 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000 - 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000 - 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000 - 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000 - 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000 - 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000 - 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000 - 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000 - 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000 - 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000 - 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000 - 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K DZVP-GTH-BLYP - 2 - 3 0 1 6 3 3 - 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000 - 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000 - 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000 - 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000 - 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000 - 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 6 3 3 - 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000 - 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000 - 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000 - 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000 - 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000 - 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.936907 a.u. -# -Ti DZV-GTH-BLYP - 1 - 3 0 2 6 3 2 2 - 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049 - 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460 - 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080 - 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556 - 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912 - 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496 -# -# Z(nuc) = 56 -# Z(eff) = 10 -# E(ref) = -25.242058 a.u. -# -Ba SZV-GTH-BLYP - 1 - 5 0 1 3 2 1 - 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393 - 0.3546440900 1.2590856152 0.8249457612 1.0335378927 - 0.0425115800 0.0618835363 -1.1709205133 0.1096101386 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew- -# Burke-Ernzerhof, 1996) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -# Hydrogen -# -# Z(nuc) = 1 -# Z(eff) = 1 -# E(ref) = -0.387060 a.u. (DZV) -# -H DZV-GTH-PBE - 1 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 -# -H DZVP-GTH-PBE - 2 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -# Carbon -# -# Z(nuc) = 6 -# Z(eff) = 4 -# E(ref) = -5.357012 a.u. (DZV) -# -C DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000 - 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000 - 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000 - 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -# Nitrogen -# -# Z(nuc) = 7 -# Z(eff) = 5 -# E(ref) = -9.642007 a.u. (DZV) -# -N DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000 - 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000 - 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000 - 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -# Oxygen -# -# Z(nuc) = 8 -# Z(eff) = 6 -# E(ref) = -15.773873 a.u. (DZV) -# -O DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000 - 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000 - 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000 - 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -# Magnesium -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -63.225154 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 2 0 1 6 3 3 - 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000 - 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000 - 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000 - 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000 - 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000 - 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# all radii fixed to 0.18 -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -62.588650 a.u. (DZV) -# -Mg DZV-GTH-PBE-q10-soft - 2 - 2 0 1 6 3 3 - 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000 - 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000 - 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000 - 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000 - 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000 - 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# Z(nuc) = 12 -# Z(eff) = 2 -# E(ref) = -0.826790 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q2 - 2 - 3 0 0 4 2 - 1.4682667137 0.0219081251 0.0000000000 - 0.6661420794 0.1894369669 0.0000000000 - 0.1116164481 -0.6758108328 0.0000000000 - 0.0398960535 -0.4565650195 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -# Silicon -# -# Z(nuc) = 14 -# Z(eff) = 4 -# E(ref) = -3.739451 a.u. (DZV) -# -Si DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000 - 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000 - 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000 - 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -# Phosphorus -# -# Z(nuc) = 15 -# Z(eff) = 5 -# E(ref) = -6.396285 a.u. (DZV) -# -P DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000 - 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000 - 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000 - 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -# Sulfur -# -# Z(nuc) = 16 -# Z(eff) = 6 -# E(ref) = -10.064918 a.u. (DZV) -# -S DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000 - 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000 - 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000 - 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.615304 a.u. (DZV) -# -Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 3 0 1 4 3 2 - 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000 - 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000 - 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000 - 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -################################################################################ -# -# QS basis sets using as a guidance the results returned by -# http://www.emsl.pnl.gov/forms/basisform.html -# for BASIS="6-311++G(3df,3pd)" -# (i.e. a pretty good gaussian basis set) -# only polarisation / diffuse exponents are taken from this set -# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV -# for the base part -# as they're not really family basis sets, they are not optimal for performance with QS -# TZVDD3DF3PD-GTH-BLYP -# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo -# -# -#Elements References -#-------- ---------- -#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, -# J. Chem. Phys. 72, 650 (1980) -#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). -#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, -# J. Chem. Phys. 107, 5016 (1997). -#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, -# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). -#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. -# 103, 1878 (1995) -#Elements References -#-------- ---------- -#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) -#Elements Reference -#-------- ---------- -#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 -# (1983). -# -H TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 0 4 3 - 8.5926819670 -0.0253743372 0.0000000000 0.0 - 1.8741624886 -0.1423057735 0.0000000000 0.0 - 0.5105244224 -0.2688793627 0.0000000000 1.0 - 0.1671584984 -0.6811381593 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 1.0000 1.0 - 1 0 0 1 1 - 0.0360 1.0 -# -He TZVDD3DF3PD-GTH-BLYP - 5 - 1 0 0 4 3 - 11.1193917922 -0.0770450237 0.0000000000 0.0 - 2.7858130727 -0.2506337219 0.0000000000 0.0 - 0.7622149528 -0.4810430873 0.0000000000 1.0 - 0.2069465438 -0.3647148361 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 2.0000 1.0 -# -Li TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 0.8000 1.0 - 3 2 2 1 1 - 0.2000 1.0 - 3 2 2 1 1 - 0.0500 1.0 - 4 3 3 1 1 - 0.1500 1.0 - 2 0 1 1 1 1 - 0.0074 1.0 1.0 -# -Be TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 1 6 5 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 1.02000 1.0 - 3 2 2 1 1 - 0.25500 1.0 - 3 2 2 1 1 - 0.06375 1.0 - 4 3 3 1 1 - 0.26000 1.0 - 2 0 1 1 1 1 - 0.0207 1.0 1.0 - -# -B TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0 - 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0 - 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0 - 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0 - 3 2 2 1 1 - 1.60400 1.0 - 3 2 2 1 1 - 0.40100 1.0 - 3 2 2 1 1 - 0.10025 1.0 - 4 3 3 1 1 - 0.50000 1.0 - 2 0 1 1 1 1 - 0.03150 1.0 1.0 -# -C TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0 - 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0 - 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0 - 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0 - 3 2 2 1 1 - 2.50400 1.0 - 3 2 2 1 1 - 0.62600 1.0 - 3 2 2 1 1 - 0.15650 1.0 - 4 3 3 1 1 - 0.80000 1.0 - 2 0 1 1 1 1 - 0.04380 1.0 1.0 - -# -N TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0 - 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0 - 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0 - 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0 - 3 2 2 1 1 - 3.65200 1.0 - 3 2 2 1 1 - 0.91300 1.0 - 3 2 2 1 1 - 0.22825 1.0 - 4 3 3 1 1 - 1.00000 1.0 - 2 0 1 1 1 1 - 0.06390 1.0 1.0 -# -O TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0 - 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0 - 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0 - 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0 - 3 2 2 1 1 - 5.16000 1.0 - 3 2 2 1 1 - 1.29200 1.0 - 3 2 2 1 1 - 0.33250 1.0 - 4 3 3 1 1 - 1.40000 1.0 - 2 0 1 1 1 1 - 0.08450 1.0 1.0 -# -F TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0 - 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0 - 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0 - 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0 - 3 2 2 1 1 - 7.00000 1.0 - 3 2 2 1 1 - 1.75000 1.0 - 3 2 2 1 1 - 0.43750 1.0 - 4 3 3 1 1 - 1.85000 1.0 - 2 0 1 1 1 1 - 0.10760 1.0 1.0 -# -Ne TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0 - 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0 - 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0 - 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0 - 3 2 2 1 1 - 9.21600 1.0 - 3 2 2 1 1 - 2.30400 1.0 - 3 2 2 1 1 - 0.57600 1.0 - 4 3 3 1 1 - 2.50000 1.0 - 2 0 1 1 1 1 - 0.13000 1.0 1.0 -# -Na TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.15000 1.0 - 2 0 1 1 1 1 - 0.00760 1.0 1.0 - -# -Mg TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.20000 1.0 - 2 0 1 1 1 1 - 0.01460 1.0 1.0 - -# -Al TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0 - 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0 - 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0 - 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0 - 3 2 2 1 1 - 1.30000 1.0 - 3 2 2 1 1 - 0.32500 1.0 - 3 2 2 1 1 - 0.08125 1.0 - 4 3 3 1 1 - 0.25000 1.0 - 2 0 1 1 1 1 - 0.03180 1.0 1.0 -# -Si TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0 - 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0 - 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0 - 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0 - 3 2 2 1 1 - 1.80000 1.0 - 3 2 2 1 1 - 0.45000 1.0 - 3 2 2 1 1 - 0.11250 1.0 - 4 3 3 1 1 - 0.32000 1.0 - 2 0 1 1 1 1 - 0.03310 1.0 1.0 -# -P TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0 - 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0 - 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0 - 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0 - 3 2 2 1 1 - 2.20000 1.0 - 3 2 2 1 1 - 0.55000 1.0 - 3 2 2 1 1 - 0.13750 1.0 - 4 3 3 1 1 - 0.45000 1.0 - 2 0 1 1 1 1 - 0.03480 1.0 1.0 -# -S TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0 - 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0 - 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0 - 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0 - 3 2 2 1 1 - 2.60000 1.0 - 3 2 2 1 1 - 0.65000 1.0 - 3 2 2 1 1 - 0.16250 1.0 - 4 3 3 1 1 - 0.55000 1.0 - 2 0 1 1 1 1 - 0.04050 1.0 1.0 -# -Cl TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0 - 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0 - 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0 - 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0 - 3 2 2 1 1 - 3.00000 1.0 - 3 2 2 1 1 - 0.75000 1.0 - 3 2 2 1 1 - 0.18750 1.0 - 4 3 3 1 1 - 0.70000 1.0 - 2 0 1 1 1 1 - 0.04830 1.0 1.0 -# -Ar TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0 - 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0 - 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0 - 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0 - 3 2 2 1 1 - 3.40000 1.0 - 3 2 2 1 1 - 0.85000 1.0 - 3 2 2 1 1 - 0.21250 1.0 - 4 3 3 1 1 - 0.85000 1.0 - 2 0 1 1 1 1 - 0.06000 1.0 1.0 diff --git a/tests/QMMM/QS/regtest-2/C11H24.pdb b/tests/QMMM/QS/regtest-2/C11H24.pdb deleted file mode 100644 index acac12b33b..0000000000 --- a/tests/QMMM/QS/regtest-2/C11H24.pdb +++ /dev/null @@ -1,38 +0,0 @@ -REMARK PROTEIN -REMARK GENERATED BY BABEL 1.6 -ATOM 1 CTL3 UND A 1 0.000 0.000 0.000 0.00 -0.27 UND C -ATOM 2 HAL3 UND A 1 1.089 0.000 0.000 0.00 0.09 UND H -ATOM 3 HAL3 UND A 1 -0.363 1.027 0.000 0.00 0.09 UND H -ATOM 4 HAL3 UND A 1 -0.363 -0.513 -0.889 0.00 0.09 UND H -ATOM 5 CTL2 UND A 1 -0.483 -0.684 1.184 0.00 -0.18 UND C -ATOM 6 HAL2 UND A 1 -0.120 -0.170 2.073 0.00 0.09 UND H -ATOM 7 HAL2 UND A 1 -1.572 -0.684 1.184 0.00 0.09 UND H -ATOM 8 CTL2 UND A 1 -0.000 -2.051 1.184 0.00 -0.18 UND C -ATOM 9 HAL2 UND A 1 1.089 -2.051 1.184 0.00 0.09 UND H -ATOM 10 HAL2 UND A 1 -0.363 -2.564 0.295 0.00 0.09 UND H -ATOM 11 CTL2 UND A 1 -0.483 -2.734 2.368 0.00 -0.18 UND C -ATOM 12 HAL2 UND A 1 -0.120 -3.761 2.368 0.00 0.09 UND H -ATOM 13 HAL2 UND A 1 -1.572 -2.734 2.368 0.00 0.09 UND H -ATOM 14 CTL2 UND A 1 -0.000 -2.051 3.552 0.00 -0.18 UND C -ATOM 15 HAL2 UND A 1 1.089 -2.051 3.552 0.00 0.09 UND H -ATOM 16 HAL2 UND A 1 -0.363 -1.024 3.552 0.00 0.09 UND H -ATOM 17 CTL2 UND A 1 -0.483 -2.734 4.736 0.00 -0.18 UND C -ATOM 18 HAL2 UND A 1 -0.120 -2.221 5.625 0.00 0.09 UND H -ATOM 19 HAL2 UND A 1 -1.572 -2.734 4.736 0.00 0.09 UND H -ATOM 20 CTL2 UND A 1 -0.000 -4.101 4.736 0.00 -0.18 UND C -ATOM 21 HAL2 UND A 1 1.089 -4.101 4.736 0.00 0.09 UND H -ATOM 22 HAL2 UND A 1 -0.363 -4.615 3.847 0.00 0.09 UND H -ATOM 23 CTL2 UND A 1 -0.483 -4.785 5.920 0.00 -0.18 UND C -ATOM 24 HAL2 UND A 1 -0.120 -4.271 6.809 0.00 0.09 UND H -ATOM 25 HAL2 UND A 1 -1.572 -4.785 5.920 0.00 0.09 UND H -ATOM 26 CTL2 UND A 1 -0.000 -6.152 5.920 0.00 -0.18 UND C -ATOM 27 HAL2 UND A 1 1.089 -6.152 5.920 0.00 0.09 UND H -ATOM 28 HAL2 UND A 1 -0.363 -6.665 5.030 0.00 0.09 UND H -ATOM 29 CTL2 UND A 1 -0.483 -6.835 7.104 0.00 -0.18 UND C -ATOM 30 HAL2 UND A 1 -0.120 -6.322 7.993 0.00 0.09 UND H -ATOM 31 HAL2 UND A 1 -1.572 -6.835 7.104 0.00 0.09 UND H -ATOM 32 CTL3 UND A 1 -0.000 -8.202 7.104 0.00 -0.27 UND C -ATOM 33 HAL3 UND A 1 1.089 -8.202 7.104 0.00 0.09 UND H -ATOM 34 HAL3 UND A 1 -0.336 -8.678 7.927 0.00 0.09 UND H -ATOM 35 HAL3 UND A 1 -0.363 -8.716 6.214 0.00 0.09 UND H -END diff --git a/tests/QMMM/QS/regtest-2/FAKE_POTENTIAL b/tests/QMMM/QS/regtest-2/FAKE_POTENTIAL deleted file mode 100644 index f78fb3bded..0000000000 --- a/tests/QMMM/QS/regtest-2/FAKE_POTENTIAL +++ /dev/null @@ -1,27 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -################################################################################ -# -# PADE functional -# ANTYMATTER -> inverts the sign of the core charge -# -################################################################################ -# -NA GTH-P-NOEL - 1 - 0.75000000 2 -4.18023680 0.72507482 - 0 -# -CL GTH-M-NOEL - -1 - 0.75000000 2 -4.18023680 0.72507482 - 0 -# diff --git a/tests/QMMM/QS/regtest-2/GTH_BASIS_SETS b/tests/QMMM/QS/regtest-2/GTH_BASIS_SETS deleted file mode 100644 index cbfdffe817..0000000000 --- a/tests/QMMM/QS/regtest-2/GTH_BASIS_SETS +++ /dev/null @@ -1,1442 +0,0 @@ -H SZV-GTH - 1 - 1 0 0 4 1 - 8.3744350009 -0.0283380461 - 1.8058681460 -0.1333810052 - 0.4852528328 -0.3995676063 - 0.1658236932 -0.5531027541 -# -H DZV-GTH - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 -# -H DZVP-GTH - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZVP-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZV2P-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV2P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV3P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 -# -H aug-DZVP-GTH - 4 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 3 0 0 1 1 - 0.0297400000 1.0000000000 - 3 1 1 1 1 - 0.1410000000 1.0000000000 -# -H aug-TZVP-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 3 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-TZV2P-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 4 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-QZV2P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 4 1 1 1 1 - 0.0848000000 1.0000000000 -# -H aug-QZV3P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 5 1 1 1 1 - 0.0848000000 1.0000000000 -# -He SZV-GTH - 1 - 1 0 0 5 1 - 13.1305278312 -0.0500802904 - 4.1977275150 -0.1474339352 - 1.3647725570 -0.3245281495 - 0.4549715461 -0.4365284986 - 0.1513197845 -0.2164629317 -# -He DZV-GTH - 1 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 -# -He DZVP-GTH - 2 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZVP-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZV2P-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV2P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV3P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 5.9940000000 1.0000000000 0.0000000000 0.0000000000 - 1.7450000000 0.0000000000 1.0000000000 0.0000000000 - 0.5600000000 0.0000000000 0.0000000000 1.0000000000 -# -Li SZV-GTH - 1 - 1 0 0 5 2 - 7.2610457926 -0.2798628497 0.0501840556 - 2.1056583087 -0.4477420790 0.1084202571 - 0.6439906571 -0.3912929157 0.1448363201 - 0.0797152017 -0.0282408543 -0.4643021689 - 0.0294029590 0.0106542324 -0.6220213304 -# -Li DZVP-GTH - 2 - 1 0 1 5 3 2 - 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000 - 2.1056583087 -0.4477420790 0.1084202571 0.0000000000 0.0000000000 0.0000000000 - 0.6439906571 -0.3912929157 0.1448363201 0.0000000000 1.0000000000 0.0000000000 - 0.0797152017 -0.0282408543 -0.4643021689 0.0000000000 0.0000000000 1.0000000000 - 0.0294029590 0.0106542324 -0.6220213304 1.0000000000 0.0000000000 0.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZVP-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZV2P-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 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3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZV2P-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3480000000 1.0000000000 0.0000000000 - 0.1803000000 0.0000000000 1.0000000000 -# -Be QZV2P-GTH - 2 - 1 0 1 7 5 4 - 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.7399964830 -0.3154557784 -0.0594803584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 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2.9043390390 -0.4227762231 -0.1487687019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0791842760 -0.2848246813 -0.1164217493 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.2337917550 -0.0252413708 0.2786030195 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1037025890 0.0110215162 0.5642008017 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0421510390 -0.0028677576 0.2754009863 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.0720000000 1.0000000000 0.0000000000 0.0000000000 - 0.4410000000 0.0000000000 1.0000000000 0.0000000000 - 0.1811000000 0.0000000000 0.0000000000 1.0000000000 -# -B SZV-GTH - 1 - 2 0 1 4 1 1 - 2.8854084023 0.1420731829 -0.0759815770 - 0.8566849689 -0.0083257749 -0.2508281584 - 0.2712991753 -0.6707104603 -0.4610296144 - 0.0826101984 -0.4241277148 -0.4419922734 -# -B DZVP-GTH - 2 - 2 0 1 4 2 2 - 2.8854084023 0.1420731829 0.0000000000 -0.0759815770 0.0000000000 - 0.8566849689 -0.0083257749 0.0000000000 -0.2508281584 0.0000000000 - 0.2712991753 -0.6707104603 0.0000000000 -0.4610296144 0.0000000000 - 0.0826101984 -0.4241277148 1.0000000000 -0.4419922734 1.0000000000 - 3 2 2 1 1 - 0.3430000000 1.0000000000 -# -B TZVP-GTH - 2 - 2 0 1 5 3 3 - 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000 - 1.3258097706 0.1075235422 0.0000000000 0.0000000000 -0.1511855730 0.0000000000 0.0000000000 - 0.4583887751 -0.3415470752 0.0000000000 0.0000000000 -0.3429313866 0.0000000000 0.0000000000 - 0.1620866416 -0.6439245174 1.0000000000 0.0000000000 -0.4414563660 1.0000000000 0.0000000000 - 0.0559199264 -0.1753147308 0.0000000000 1.0000000000 -0.2681154092 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3430000000 1.0000000000 -# -B TZV2P-GTH - 2 - 2 0 1 5 3 3 - 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000 - 1.3258097706 0.1075235422 0.0000000000 0.0000000000 -0.1511855730 0.0000000000 0.0000000000 - 0.4583887751 -0.3415470752 0.0000000000 0.0000000000 -0.3429313866 0.0000000000 0.0000000000 - 0.1620866416 -0.6439245174 1.0000000000 0.0000000000 -0.4414563660 1.0000000000 0.0000000000 - 0.0559199264 -0.1753147308 0.0000000000 1.0000000000 -0.2681154092 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6610000000 1.0000000000 0.0000000000 - 0.1990000000 0.0000000000 1.0000000000 -# -B QZV2P-GTH - 2 - 2 0 1 6 4 4 - 4.1102306804 -0.0620335875 0.0000000000 0.0000000000 0.0000000000 0.0278217612 0.0000000000 0.0000000000 0.0000000000 - 1.7172984348 -0.1274529700 0.0000000000 0.0000000000 0.0000000000 0.1085525628 0.0000000000 0.0000000000 0.0000000000 - 0.6589800479 0.1200448703 0.0000000000 0.0000000000 0.0000000000 0.2367567166 0.0000000000 0.0000000000 0.0000000000 - 0.2700358860 0.5129734657 1.0000000000 0.0000000000 0.0000000000 0.3599759140 1.0000000000 0.0000000000 0.0000000000 - 0.1081818865 0.4555842541 0.0000000000 1.0000000000 0.0000000000 0.3683676413 0.0000000000 1.0000000000 0.0000000000 - 0.0406426579 0.0612204758 0.0000000000 0.0000000000 1.0000000000 0.1513382480 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6610000000 1.0000000000 0.0000000000 - 0.1990000000 0.0000000000 1.0000000000 -# -B QZV3P-GTH - 2 - 2 0 1 6 4 4 - 4.1102306804 -0.0620335875 0.0000000000 0.0000000000 0.0000000000 0.0278217612 0.0000000000 0.0000000000 0.0000000000 - 1.7172984348 -0.1274529700 0.0000000000 0.0000000000 0.0000000000 0.1085525628 0.0000000000 0.0000000000 0.0000000000 - 0.6589800479 0.1200448703 0.0000000000 0.0000000000 0.0000000000 0.2367567166 0.0000000000 0.0000000000 0.0000000000 - 0.2700358860 0.5129734657 1.0000000000 0.0000000000 0.0000000000 0.3599759140 1.0000000000 0.0000000000 0.0000000000 - 0.1081818865 0.4555842541 0.0000000000 1.0000000000 0.0000000000 0.3683676413 0.0000000000 1.0000000000 0.0000000000 - 0.0406426579 0.0612204758 0.0000000000 0.0000000000 1.0000000000 0.1513382480 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.1100000000 1.0000000000 0.0000000000 0.0000000000 - 0.4020000000 0.0000000000 1.0000000000 0.0000000000 - 0.1450000000 0.0000000000 0.0000000000 1.0000000000 -# -C SZV-GTH - 1 - 2 0 1 4 1 1 - 4.3362376436 0.1490797872 -0.0878123619 - 1.2881838513 -0.0292640031 -0.2775560300 - 0.4037767149 -0.6882040510 -0.4712295093 - 0.1187877657 -0.3964426906 -0.4058039291 -# -C DZVP-GTH - 2 - 2 0 1 4 2 2 - 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000 - 1.2881838513 -0.0292640031 0.0000000000 -0.2775560300 0.0000000000 - 0.4037767149 -0.6882040510 0.0000000000 -0.4712295093 0.0000000000 - 0.1187877657 -0.3964426906 1.0000000000 -0.4058039291 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -C TZVP-GTH - 2 - 2 0 1 5 3 3 - 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 - 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000 - 0.6978346167 -0.3645093878 0.0000000000 0.0000000000 -0.3579933930 0.0000000000 0.0000000000 - 0.2430968816 -0.6336931464 1.0000000000 0.0000000000 -0.4327616531 1.0000000000 0.0000000000 - 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0.1615409293 0.4426674841 0.0000000000 1.0000000000 0.0000000000 0.3489621232 0.0000000000 1.0000000000 0.0000000000 - 0.0597349919 0.0598757918 0.0000000000 0.0000000000 1.0000000000 0.1399973180 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.8480000000 1.0000000000 0.0000000000 0.0000000000 - 0.6490000000 0.0000000000 1.0000000000 0.0000000000 - 0.2280000000 0.0000000000 0.0000000000 1.0000000000 -# -N SZV-GTH - 1 - 2 0 1 4 1 1 - 6.1526903413 0.1506300537 -0.0950603476 - 1.8236332280 -0.0360100734 -0.2918864295 - 0.5676628870 -0.6942023212 -0.4739050050 - 0.1628222852 -0.3878929987 -0.3893418670 -# -N DZVP-GTH - 2 - 2 0 1 4 2 2 - 6.1526903413 0.1506300537 0.0000000000 -0.0950603476 0.0000000000 - 1.8236332280 -0.0360100734 0.0000000000 -0.2918864295 0.0000000000 - 0.5676628870 -0.6942023212 0.0000000000 -0.4739050050 0.0000000000 - 0.1628222852 -0.3878929987 1.0000000000 -0.3893418670 1.0000000000 - 3 2 2 1 1 - 0.8170000000 1.0000000000 -# -N TZVP-GTH - 2 - 2 0 1 5 3 3 - 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000 - 2.7970605447 0.1045217098 0.0000000000 0.0000000000 -0.1798165209 0.0000000000 0.0000000000 - 0.9909765447 -0.3742661352 0.0000000000 0.0000000000 -0.3653986185 0.0000000000 0.0000000000 - 0.3417314862 -0.6278094034 1.0000000000 0.0000000000 -0.4259126207 1.0000000000 0.0000000000 - 0.1116822743 -0.1675236192 0.0000000000 1.0000000000 -0.2366040346 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8170000000 1.0000000000 -# -N TZV2P-GTH - 2 - 2 0 1 5 3 3 - 7.6227447102 0.0983924689 0.0000000000 0.0000000000 -0.0561654555 0.0000000000 0.0000000000 - 2.7970605447 0.1045217098 0.0000000000 0.0000000000 -0.1798165209 0.0000000000 0.0000000000 - 0.9909765447 -0.3742661352 0.0000000000 0.0000000000 -0.3653986185 0.0000000000 0.0000000000 - 0.3417314862 -0.6278094034 1.0000000000 0.0000000000 -0.4259126207 1.0000000000 0.0000000000 - 0.1116822743 -0.1675236192 0.0000000000 1.0000000000 -0.2366040346 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.6540000000 1.0000000000 0.0000000000 - 0.4690000000 0.0000000000 1.0000000000 -# -N QZV2P-GTH - 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0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 2.3140000000 1.0000000000 0.0000000000 - 0.6450000000 0.0000000000 1.0000000000 -# -O QZV3P-GTH - 2 - 2 0 1 6 4 4 - 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 - 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000 - 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000 - 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000 - 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000 - 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 3.7750000000 1.0000000000 0.0000000000 0.0000000000 - 1.3000000000 0.0000000000 1.0000000000 0.0000000000 - 0.4440000000 0.0000000000 0.0000000000 1.0000000000 -# -O aug-DZVP-GTH - 4 - 2 0 1 4 2 2 - 8.3043855492 0.1510165999 0.0000000000 -0.0995679273 0.0000000000 - 2.4579484191 -0.0393195364 0.0000000000 -0.3011422449 0.0000000000 - 0.7597373434 -0.6971724029 0.0000000000 -0.4750857083 0.0000000000 - 0.2136388632 -0.3841133622 1.0000000000 -0.3798777957 1.0000000000 - 3 2 2 1 1 - 1.1850000000 1.0000000000 - 4 0 0 1 1 - 0.0789600000 1.0000000000 - 4 1 1 1 1 - 0.0685600000 1.0000000000 -# -O aug-TZVP-GTH - 4 - 2 0 1 5 3 3 - 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000 - 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000 0.0000000000 - 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000 0.0000000000 - 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000 0.0000000000 - 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.1850000000 1.0000000000 - 5 0 0 1 1 - 0.0737600000 1.0000000000 - 5 1 1 1 1 - 0.0597400000 1.0000000000 -# -O aug-TZV2P-GTH - 4 - 2 0 1 5 3 3 - 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000 - 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000 0.0000000000 - 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000 0.0000000000 - 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000 0.0000000000 - 0.1462920596 -0.1677863491 0.0000000000 1.0000000000 -0.2313901687 0.0000000000 1.0000000000 0.0000000000 - 3 2 2 2 2 - 2.3140000000 1.0000000000 0.0000000000 - 0.6450000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0737600000 1.0000000000 - 5 1 1 1 1 - 0.0597400000 1.0000000000 -# -O aug-QZV2P-GTH - 4 - 2 0 1 6 4 4 - 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 - 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000 - 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000 - 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000 - 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000 - 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 2.3140000000 1.0000000000 0.0000000000 - 0.6450000000 0.0000000000 1.0000000000 - 6 0 0 1 1 - 0.0695900000 1.0000000000 - 6 1 1 1 1 - 0.0534800000 1.0000000000 -# -O aug-QZV3P-GTH - 4 - 2 0 1 6 4 4 - 11.8298677444 -0.0658681959 0.0000000000 0.0000000000 0.0000000000 0.0389990698 0.0000000000 0.0000000000 0.0000000000 - 4.9326307395 -0.1327117781 0.0000000000 0.0000000000 0.0000000000 0.1329824319 0.0000000000 0.0000000000 0.0000000000 - 1.9312997298 0.1529660213 0.0000000000 0.0000000000 0.0000000000 0.2737974007 0.0000000000 0.0000000000 0.0000000000 - 0.7724003899 0.5206439978 1.0000000000 0.0000000000 0.0000000000 0.3663338041 1.0000000000 0.0000000000 0.0000000000 - 0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000 - 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 3.7750000000 1.0000000000 0.0000000000 0.0000000000 - 1.3000000000 0.0000000000 1.0000000000 0.0000000000 - 0.4440000000 0.0000000000 0.0000000000 1.0000000000 - 6 0 0 1 1 - 0.0695900000 1.0000000000 - 6 1 1 1 1 - 0.0534800000 1.0000000000 -# -F SZV-GTH - 1 - 2 0 1 4 1 1 - 10.7079832847 0.1525178777 -0.1028649478 - 3.1757210204 -0.0450363043 -0.3085265610 - 0.9750975650 -0.6987425604 -0.4757649909 - 0.2701246771 -0.3801470341 -0.3724954705 -# -F DZVP-GTH - 2 - 2 0 1 4 2 2 - 10.7079832847 0.1525178777 0.0000000000 -0.1028649478 0.0000000000 - 3.1757210204 -0.0450363043 0.0000000000 -0.3085265610 0.0000000000 - 0.9750975650 -0.6987425604 0.0000000000 -0.4757649909 0.0000000000 - 0.2701246771 -0.3801470341 1.0000000000 -0.3724954705 1.0000000000 - 3 2 2 1 1 - 1.6400000000 1.0000000000 -# -F TZVP-GTH - 2 - 2 0 1 5 3 3 - 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 - 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000 - 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000 - 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000 - 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.6400000000 1.0000000000 -# -F TZV2P-GTH - 2 - 2 0 1 5 3 3 - 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 - 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000 - 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000 - 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000 - 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000 - 3 2 2 2 2 - 3.1070000000 1.0000000000 0.0000000000 - 0.8550000000 0.0000000000 1.0000000000 -# -F QZV2P-GTH - 2 - 2 0 1 6 4 4 - 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 - 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000 - 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000 - 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000 - 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000 - 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 3.1070000000 1.0000000000 0.0000000000 - 0.8550000000 0.0000000000 1.0000000000 -# -F QZV3P-GTH - 2 - 2 0 1 6 4 4 - 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 - 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000 - 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000 - 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000 - 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000 - 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 5.0140000000 1.0000000000 0.0000000000 0.0000000000 - 1.7250000000 0.0000000000 1.0000000000 0.0000000000 - 0.5860000000 0.0000000000 0.0000000000 1.0000000000 -# -Ne SZV-GTH - 1 - 2 0 1 4 1 1 - 13.7594449156 0.1483426747 -0.1044041225 - 4.0425282819 -0.0356307196 -0.3108899020 - 1.2355181615 -0.7010729520 -0.4760216511 - 0.3367029925 -0.3841118307 -0.3721570391 -# -Ne DZVP-GTH - 2 - 2 0 1 4 2 2 - 13.7594449156 0.1483426747 0.0000000000 -0.1044041225 0.0000000000 - 4.0425282819 -0.0356307196 0.0000000000 -0.3108899020 0.0000000000 - 1.2355181615 -0.7010729520 0.0000000000 -0.4760216511 0.0000000000 - 0.3367029925 -0.3841118307 1.0000000000 -0.3721570391 1.0000000000 - 3 2 2 1 1 - 2.2020000000 1.0000000000 -# -Ne TZVP-GTH - 2 - 2 0 1 5 3 3 - 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000 - 6.1494859942 0.1095546500 0.0000000000 0.0000000000 -0.1953504506 0.0000000000 0.0000000000 - 2.1810891675 -0.3850952695 0.0000000000 0.0000000000 -0.3747245390 0.0000000000 0.0000000000 - 0.7370336206 -0.6201458095 1.0000000000 0.0000000000 -0.4151315545 1.0000000000 0.0000000000 - 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3.1678758504 0.1578325934 0.0000000000 0.0000000000 0.0000000000 0.2813677061 0.0000000000 0.0000000000 0.0000000000 - 1.2535625634 0.5200705489 1.0000000000 0.0000000000 0.0000000000 0.3669217463 1.0000000000 0.0000000000 0.0000000000 - 0.4749693396 0.4313985613 0.0000000000 1.0000000000 0.0000000000 0.3213403173 0.0000000000 1.0000000000 0.0000000000 - 0.1666682167 0.0613040256 0.0000000000 0.0000000000 1.0000000000 0.1317714527 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 4.0140000000 1.0000000000 0.0000000000 - 1.0960000000 0.0000000000 1.0000000000 -# -Ne QZV3P-GTH - 2 - 2 0 1 6 4 4 - 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000 - 8.0769601838 -0.1370919085 0.0000000000 0.0000000000 0.0000000000 0.1383304483 0.0000000000 0.0000000000 0.0000000000 - 3.1678758504 0.1578325934 0.0000000000 0.0000000000 0.0000000000 0.2813677061 0.0000000000 0.0000000000 0.0000000000 - 1.2535625634 0.5200705489 1.0000000000 0.0000000000 0.0000000000 0.3669217463 1.0000000000 0.0000000000 0.0000000000 - 0.4749693396 0.4313985613 0.0000000000 1.0000000000 0.0000000000 0.3213403173 0.0000000000 1.0000000000 0.0000000000 - 0.1666682167 0.0613040256 0.0000000000 0.0000000000 1.0000000000 0.1317714527 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 6.4710000000 1.0000000000 0.0000000000 0.0000000000 - 2.2130000000 0.0000000000 1.0000000000 0.0000000000 - 0.7470000000 0.0000000000 0.0000000000 1.0000000000 -# -Na SZV-GTH - 1 - 2 0 1 6 2 1 - 17.6698382207 -0.1362364777 0.0270957219 0.0791980974 - 6.9070658063 -0.0645835666 0.0098734119 0.2184139257 - 2.6098601451 0.3866153961 -0.0737170396 0.3764887364 - 0.9649548796 0.5971358883 -0.2186742776 0.3922304007 - 0.3400348369 0.1756697026 -0.0301066303 0.1808407220 - 0.0432486046 -0.0017104621 1.0388865857 0.0057696324 -# -Na DZVP-GTH - 2 - 2 0 1 6 3 2 - 17.6698382207 -0.1362364777 0.0270957219 0.0000000000 0.0791980974 0.0000000000 - 6.9070658063 -0.0645835666 0.0098734119 0.0000000000 0.2184139257 0.0000000000 - 2.6098601451 0.3866153961 -0.0737170396 0.0000000000 0.3764887364 0.0000000000 - 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3 2 2 1 1 - 0.0973000000 1.0000000000 -# -Na TZV2P-GTH - 2 - 2 0 1 7 4 3 - 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000 - 7.3775066400 -0.0812376594 -0.0171596817 0.0000000000 0.0000000000 0.1996717590 0.0000000000 0.0000000000 - 2.8817585986 0.3277442268 0.0724090847 0.0000000000 0.0000000000 0.3527504683 0.0000000000 0.0000000000 - 1.0990235357 0.5946658147 0.1739886836 0.0000000000 0.0000000000 0.3936231447 0.0000000000 0.0000000000 - 0.4007387720 0.2436047977 0.1404493622 0.0000000000 0.0000000000 0.2171401481 0.0000000000 0.0000000000 - 0.0916859420 -0.0017574619 -0.3860533721 1.0000000000 0.0000000000 0.0205070521 1.0000000000 0.0000000000 - 0.0309750158 0.0016745741 -0.7360619920 0.0000000000 1.0000000000 -0.0045593404 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1367000000 1.0000000000 0.0000000000 - 0.0636000000 0.0000000000 1.0000000000 -# -Na QZV2P-GTH - 2 - 2 0 1 8 5 4 - 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000 - 9.3287912748 0.1166761476 0.0236192089 0.0000000000 0.0000000000 0.0000000000 -0.1400719948 0.0000000000 0.0000000000 0.0000000000 - 4.1199901709 -0.1393562188 -0.0290484898 0.0000000000 0.0000000000 0.0000000000 -0.2641114390 0.0000000000 0.0000000000 0.0000000000 - 1.7720338111 -0.4584822127 -0.1108583114 0.0000000000 0.0000000000 0.0000000000 -0.3519032892 0.0000000000 0.0000000000 0.0000000000 - 0.7498415377 -0.4636596929 -0.1735322668 0.0000000000 0.0000000000 0.0000000000 -0.3064604543 0.0000000000 0.0000000000 0.0000000000 - 0.2996060606 -0.1092610807 -0.0565756124 1.0000000000 0.0000000000 0.0000000000 -0.1309377611 1.0000000000 0.0000000000 0.0000000000 - 0.0698044897 0.0012749633 0.5743314061 0.0000000000 1.0000000000 0.0000000000 -0.0074120120 0.0000000000 1.0000000000 0.0000000000 - 0.0255058383 -0.0006119521 0.5364207511 0.0000000000 0.0000000000 1.0000000000 0.0017424530 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1367000000 1.0000000000 0.0000000000 - 0.0636000000 0.0000000000 1.0000000000 -# -Na QZV3P-GTH - 2 - 2 0 1 8 5 4 - 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000 - 9.3287912748 0.1166761476 0.0236192089 0.0000000000 0.0000000000 0.0000000000 -0.1400719948 0.0000000000 0.0000000000 0.0000000000 - 4.1199901709 -0.1393562188 -0.0290484898 0.0000000000 0.0000000000 0.0000000000 -0.2641114390 0.0000000000 0.0000000000 0.0000000000 - 1.7720338111 -0.4584822127 -0.1108583114 0.0000000000 0.0000000000 0.0000000000 -0.3519032892 0.0000000000 0.0000000000 0.0000000000 - 0.7498415377 -0.4636596929 -0.1735322668 0.0000000000 0.0000000000 0.0000000000 -0.3064604543 0.0000000000 0.0000000000 0.0000000000 - 0.2996060606 -0.1092610807 -0.0565756124 1.0000000000 0.0000000000 0.0000000000 -0.1309377611 1.0000000000 0.0000000000 0.0000000000 - 0.0698044897 0.0012749633 0.5743314061 0.0000000000 1.0000000000 0.0000000000 -0.0074120120 0.0000000000 1.0000000000 0.0000000000 - 0.0255058383 -0.0006119521 0.5364207511 0.0000000000 0.0000000000 1.0000000000 0.0017424530 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.1538000000 1.0000000000 0.0000000000 0.0000000000 - 0.0865000000 0.0000000000 1.0000000000 0.0000000000 - 0.0487000000 0.0000000000 0.0000000000 1.0000000000 -# -Mg SZV-GTH - 1 - 2 0 1 6 2 1 - 28.4894000448 -0.0662729183 0.0165018731 0.0464558886 - 11.7278204570 -0.1706135571 0.0374283767 0.1664914738 - 4.4443941842 0.2494781478 -0.0517347280 0.3580941241 - 1.6070266284 0.6423214818 -0.2647624258 0.4356599896 - 0.5690630460 0.2933234669 -0.0948461091 0.2229558550 - 0.0763496459 -0.0002717019 1.0630071183 0.0085986529 -# -Mg DZVP-GTH - 2 - 2 0 1 6 3 2 - 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 0.0000000000 - 11.7278204570 -0.1706135571 0.0374283767 0.0000000000 0.1664914738 0.0000000000 - 4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 0.0000000000 - 1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 0.0000000000 - 0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 0.0000000000 - 0.0763496459 -0.0002717019 1.0630071183 1.0000000000 0.0085986529 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg TZVP-GTH - 2 - 2 0 1 7 4 3 - 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000 - 14.0525311690 -0.1824731301 -0.0446185212 0.0000000000 0.0000000000 0.1365611853 0.0000000000 0.0000000000 - 5.3750565930 0.1414840059 0.0361139004 0.0000000000 0.0000000000 0.3216977104 0.0000000000 0.0000000000 - 1.9603294652 0.6092794423 0.1991926589 0.0000000000 0.0000000000 0.4406864532 0.0000000000 0.0000000000 - 0.6985451378 0.4085543085 0.2360727936 0.0000000000 0.0000000000 0.2830209201 0.0000000000 0.0000000000 - 0.1599451430 0.0093835755 -0.4060439955 1.0000000000 0.0000000000 0.0314202293 1.0000000000 0.0000000000 - 0.0539901438 -0.0000358721 -0.7421716821 0.0000000000 1.0000000000 -0.0070197374 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg TZV2P-GTH - 2 - 2 0 1 7 4 3 - 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000 - 14.0525311690 -0.1824731301 -0.0446185212 0.0000000000 0.0000000000 0.1365611853 0.0000000000 0.0000000000 - 5.3750565930 0.1414840059 0.0361139004 0.0000000000 0.0000000000 0.3216977104 0.0000000000 0.0000000000 - 1.9603294652 0.6092794423 0.1991926589 0.0000000000 0.0000000000 0.4406864532 0.0000000000 0.0000000000 - 0.6985451378 0.4085543085 0.2360727936 0.0000000000 0.0000000000 0.2830209201 0.0000000000 0.0000000000 - 0.1599451430 0.0093835755 -0.4060439955 1.0000000000 0.0000000000 0.0314202293 1.0000000000 0.0000000000 - 0.0539901438 -0.0000358721 -0.7421716821 0.0000000000 1.0000000000 -0.0070197374 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.2940000000 1.0000000000 0.0000000000 - 0.1260000000 0.0000000000 1.0000000000 -# -Mg QZV2P-GTH - 2 - 2 0 1 8 5 4 - 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000 - 18.2352594129 0.1600713964 0.0383890090 0.0000000000 0.0000000000 0.0000000000 -0.0880606004 0.0000000000 0.0000000000 0.0000000000 - 7.8322039250 0.0236151231 0.0063757667 0.0000000000 0.0000000000 0.0000000000 -0.2233078530 0.0000000000 0.0000000000 0.0000000000 - 3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000 - 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000 - 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000 - 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000 - 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.2940000000 1.0000000000 0.0000000000 - 0.1260000000 0.0000000000 1.0000000000 -# -Mg QZV3P-GTH - 2 - 2 0 1 8 5 4 - 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000 - 18.2352594129 0.1600713964 0.0383890090 0.0000000000 0.0000000000 0.0000000000 -0.0880606004 0.0000000000 0.0000000000 0.0000000000 - 7.8322039250 0.0236151231 0.0063757667 0.0000000000 0.0000000000 0.0000000000 -0.2233078530 0.0000000000 0.0000000000 0.0000000000 - 3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000 - 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000 - 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000 - 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000 - 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.3570000000 1.0000000000 0.0000000000 0.0000000000 - 0.1944000000 0.0000000000 1.0000000000 0.0000000000 - 0.1060000000 0.0000000000 0.0000000000 1.0000000000 -# -Al SZV-GTH - 1 - 3 0 1 4 1 1 - 0.9504275958 0.2820078575 0.0257257859 - 0.2947366659 -0.2787607042 -0.2528156908 - 0.1124426785 -0.7494973519 -0.5124696636 - 0.0396003631 -0.1645895071 -0.3831165034 -# -Al DZVP-GTH - 2 - 3 0 1 4 2 2 - 0.9504275958 0.2820078575 0.0000000000 0.0257257859 0.0000000000 - 0.2947366659 -0.2787607042 0.0000000000 -0.2528156908 0.0000000000 - 0.1124426785 -0.7494973519 0.0000000000 -0.5124696636 0.0000000000 - 0.0396003631 -0.1645895071 1.0000000000 -0.3831165034 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZVP-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZV2P-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.4940000000 1.0000000000 0.0000000000 0.0000000000 - 0.1990000000 0.0000000000 1.0000000000 0.0000000000 - 0.0804000000 0.0000000000 0.0000000000 1.0000000000 -# -Si SZV-GTH - 1 - 3 0 1 4 1 1 - 1.2032403600 0.3290356759 0.0474536439 - 0.4688385970 -0.2533162616 -0.2594495462 - 0.1679853910 -0.7870936517 -0.5440932235 - 0.0575616890 -0.1909870193 -0.3623984652 -# -Si DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000 - 0.4688385970 -0.2533162616 0.0000000000 -0.2594495462 0.0000000000 - 0.1679853910 -0.7870936517 0.0000000000 -0.5440932235 0.0000000000 - 0.0575616890 -0.1909870193 1.0000000000 -0.3623984652 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZVP-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZV2P-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.7600000000 1.0000000000 0.0000000000 0.0000000000 - 0.3020000000 0.0000000000 1.0000000000 0.0000000000 - 0.1200000000 0.0000000000 0.0000000000 1.0000000000 -# -P SZV-GTH - 1 - 3 0 1 4 1 1 - 1.4960907993 0.3653124842 0.0816205767 - 0.7169067467 -0.2125748699 -0.2627397053 - 0.2411464781 -0.8136091436 -0.5627246555 - 0.0803414677 -0.2362413556 -0.3691448735 -# -P DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000 - 0.7169067467 -0.2125748699 0.0000000000 -0.2627397053 0.0000000000 - 0.2411464781 -0.8136091436 0.0000000000 -0.5627246555 0.0000000000 - 0.0803414677 -0.2362413556 1.0000000000 -0.3691448735 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.0360000000 1.0000000000 0.0000000000 0.0000000000 - 0.4130000000 0.0000000000 1.0000000000 0.0000000000 - 0.1650000000 0.0000000000 0.0000000000 1.0000000000 -# -S SZV-GTH - 1 - 3 0 1 4 1 1 - 1.8379629578 0.3832142891 0.1221358296 - 1.0357730084 -0.1682257315 -0.2752002461 - 0.3297969875 -0.8258488166 -0.5729054592 - 0.1073535471 -0.2832758052 -0.3825468137 -# -S DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000 - 1.0357730084 -0.1682257315 0.0000000000 -0.2752002461 0.0000000000 - 0.3297969875 -0.8258488166 0.0000000000 -0.5729054592 0.0000000000 - 0.1073535471 -0.2832758052 1.0000000000 -0.3825468137 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.2500000000 1.0000000000 0.0000000000 0.0000000000 - 0.5040000000 0.0000000000 1.0000000000 0.0000000000 - 0.2030000000 0.0000000000 0.0000000000 1.0000000000 -# -Cl SZV-GTH - 1 - 3 0 1 4 1 1 - 2.2321759828 0.3787844947 0.1555385229 - 1.3787736290 -0.1239714599 -0.2931741896 - 0.4264904045 -0.8298226129 -0.5781097351 - 0.1366670312 -0.3175023225 -0.3901110870 -# -Cl DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000 - 1.3787736290 -0.1239714599 0.0000000000 -0.2931741896 0.0000000000 - 0.4264904045 -0.8298226129 0.0000000000 -0.5781097351 0.0000000000 - 0.1366670312 -0.3175023225 1.0000000000 -0.3901110870 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.5510000000 1.0000000000 0.0000000000 0.0000000000 - 0.6280000000 0.0000000000 1.0000000000 0.0000000000 - 0.2540000000 0.0000000000 0.0000000000 1.0000000000 -# -Ar SZV-GTH - 1 - 3 0 1 4 1 1 - 2.6436341408 0.3737594656 0.1735190188 - 1.6948954231 -0.0996534757 -0.3100915552 - 0.5231109619 -0.8315200024 -0.5807564917 - 0.1663306660 -0.3339930084 -0.3879330451 -# -Ar DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.6436341408 0.3737594656 0.0000000000 0.1735190188 0.0000000000 - 1.6948954231 -0.0996534757 0.0000000000 -0.3100915552 0.0000000000 - 0.5231109619 -0.8315200024 0.0000000000 -0.5807564917 0.0000000000 - 0.1663306660 -0.3339930084 1.0000000000 -0.3879330451 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV2P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV3P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.8730000000 1.0000000000 0.0000000000 0.0000000000 - 0.7630000000 0.0000000000 1.0000000000 0.0000000000 - 0.3110000000 0.0000000000 0.0000000000 1.0000000000 diff --git a/tests/QMMM/QS/regtest-2/MM_POTENTIAL b/tests/QMMM/QS/regtest-2/MM_POTENTIAL deleted file mode 100644 index 80a2844baa..0000000000 --- a/tests/QMMM/QS/regtest-2/MM_POTENTIAL +++ /dev/null @@ -1,36 +0,0 @@ -&MM_FIT_POT -RADIUS 0.44 Angstrom -7 -0.230734 1.45439 Bohr -0.270339 1.09485 Bohr -0.0758554 4.90671 Bohr -0.190667 0.883485 Bohr -0.17373 1.96564 Bohr -0.127689 2.65816 Bohr -0.0951041 3.59164 Bohr -&END - -&MM_FIT_POT -RADIUS 0.78 Angstrom -7 -0.0659236 1.52746 Bohr -0.112021 1.74891 Bohr -0.0648734 4.29703 Bohr -0.0797339 3.37316 Bohr -0.0978985 2.66634 Bohr -0.113883 2.13022 Bohr -0.056382 5.56571 Bohr -&END - -&MM_FIT_POT -RADIUS 0.80 Angstrom -7 -0.0627435 1.56521 Bohr -0.1100120 2.16821 Bohr -0.0951723 2.70465 Bohr -0.0779049 3.41131 Bohr -0.0555558 5.59989 Bohr -0.0636588 4.33400 Bohr -0.1073780 1.78665 Bohr -&END - diff --git a/tests/QMMM/QS/regtest-2/POTENTIAL b/tests/QMMM/QS/regtest-2/POTENTIAL deleted file mode 100644 index 95aa33ea77..0000000000 --- a/tests/QMMM/QS/regtest-2/POTENTIAL +++ /dev/null @@ -1,2366 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# ----------------------------------------------------- -# -# Literature: - S. Goedecker, M. Teter, and J. Hutter, -# Phys. Rev. B 54, 1703 (1996). -# - C. Hartwigsen, S. Goedecker, and J. Hutter, -# Phys. Rev. B 58, 3641 (1998). -# -# GTH-potential format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) -# nprj -# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) -# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) -# . . . -# . . . -# . . . -# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), -# i=1,nprj_ppnl(nprj)) -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# nexp_ppl : Number of the local pseudopotential functions -# cexp_ppl : Coefficients of the local pseudopotential functions -# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) -# r : Radius of the non-local part for angular momentum quantum number l -# defined by the Gaussian function exponents alpha_prj_ppnl -# nprj_ppnl: Number of the non-local projectors for the angular momentum -# quantum number l -# hprj_ppnl: Coefficients of the non-local projector functions -# -################################################################################ -# -# Allelectron (full nuclear potential definitions in the GTH-format) -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 -# -Kr - ALLELECTRON ALL - 8 18 10 - 0.50000000 -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional -# PADE, which is the default for LDA. -# -################################################################################ -# -# BLYP functional -# -################################################################################ -# -H GTH-BLYP-q1 - 1 - 0.20000000 2 -4.19596147 0.73049821 - 0 -# -He GTH-BLYP-q2 - 2 - 0.20000000 2 -9.14737128 1.71197792 - 0 -# -Li GTH-BLYP-q3 - 3 - 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 -# -Be GTH-BLYP-q4 - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 -# -B GTH-BLYP-q3 - 2 1 - 0.42407181 2 -6.10890761 0.98586957 - 2 - 0.37086003 1 6.34339578 - 0.34936716 0 -# -C GTH-BLYP-q4 - 2 2 - 0.33806609 2 -9.13626871 1.42925956 - 2 - 0.30232223 1 9.66551228 - 0.28637912 0 -# -N GTH-BLYP-q5 - 2 3 - 0.28287094 2 -12.73646720 1.95107926 - 2 - 0.25523449 1 13.67893172 - 0.24313253 0 -# -O GTH-BLYP-q6 - 2 4 - 0.24342026 2 -16.99189235 2.56614206 - 2 - 0.22083140 1 18.38885102 - 0.21720070 0 -# -F GTH-BLYP-q7 - 2 5 - 0.21384014 2 -21.90241518 3.27597572 - 2 - 0.19459028 1 23.79658295 - 0.18786326 0 -# -Ne GTH-BLYP-q8 - 2 6 - 0.19000000 2 -28.61959769 4.15549516 - 2 - 0.17823784 2 27.95784886 0.83365601 - -1.07624528 - 0.15276372 1 0.33116999 -# -Na GTH-BLYP-q9 - 3 6 - 0.23396502 2 -2.68948346 -0.50947769 - 2 - 0.14977690 1 32.85715860 - 0.12319901 1 -13.99900802 -# -Mg GTH-BLYP-q10 - 4 6 - 0.20098403 2 -19.33029317 2.86005812 - 2 - 0.14107967 1 40.67473040 - 0.10456134 1 -10.73617094 -# -Al GTH-BLYP-q3 - 2 1 - 0.45000000 1 -7.66683204 - 2 - 0.49773601 2 6.46303151 -1.58386957 - 2.04476682 - 0.56545785 1 1.81826715 -# -Si GTH-BLYP-q4 - 2 2 - 0.44000000 1 -6.25958674 - 2 - 0.44465247 2 8.31460936 -2.33277947 - 3.01160535 - 0.50279207 1 2.33241791 -# -P GTH-BLYP-q5 - 2 3 - 0.43000000 1 -5.92953335 - 2 - 0.40286945 2 10.41483915 -3.13168757 - 4.04299126 - 0.45245811 1 2.95358263 -# -S GTH-BLYP-q6 - 2 4 - 0.42000000 1 -5.98880045 - 2 - 0.36973266 2 12.55648450 -3.91290459 - 5.05153810 - 0.41287571 1 3.58772114 -# -Cl GTH-BLYP-q7 - 2 5 - 0.41000000 1 -6.35705212 - 2 - 0.34311864 2 14.68134781 -4.64034312 - 5.99065720 - 0.38113517 1 4.22292428 -# -Ar GTH-BLYP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.32154985 2 16.80099893 -5.32871056 - 6.87933576 - 0.35544413 1 4.87719604 -# -Ca GTH-BLYP-q10 - 4 6 - 0.39000000 2 -4.03561119 -1.61257448 - 3 - 0.28936507 2 20.42566030 -7.23674813 - 9.34260166 - 0.31177925 2 7.53169389 -2.08537690 - 2.46745122 - 0.69141876 1 0.05522276 -# -Ti GTH-BLYP-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-BLYP-q13 - 4 6 3 - 0.37500000 2 7.09567441 -0.32225919 - 3 - 0.32984260 2 1.99203993 4.73916314 - -6.11823331 - 0.24621323 2 -5.54974480 8.76420181 - -10.36994343 - 0.24115328 1 -9.44436162 -# -Cr GTH-BLYP-q14 - 3 6 5 - 0.37000000 2 5.81498098 -0.67571792 - 3 - 0.31671447 2 2.60698311 5.06715750 - -6.54167220 - 0.23961308 2 -4.66668172 7.57290229 - -8.96037883 - 0.22092939 1 -11.18989241 -# -Mn GTH-BLYP-q15 - 4 6 5 - 0.36500000 2 6.17870291 -0.44450988 - 3 - 0.29784355 2 1.69433567 6.39053422 - -8.25014420 - 0.24582549 2 -6.53742440 7.84591162 - -9.28340782 - 0.22244655 1 -11.66961579 -# -Fe GTH-BLYP-q16 - 4 6 6 - 0.36000000 2 7.01102510 -0.22274667 - 3 - 0.27620533 2 0.61149598 7.99235733 - -10.31808895 - 0.24713005 2 -8.71055592 8.68416924 - -10.27524761 - 0.22353398 1 -12.41150401 -# -Co GTH-BLYP-q17 - 4 6 7 - 0.35500000 2 3.43297847 0.61491331 - 3 - 0.27555403 2 0.19362864 9.18128009 - -11.85298162 - 0.24312795 2 -8.92204873 9.23263048 - -10.92419570 - 0.22362456 1 -11.75878279 -# -Ni GTH-BLYP-q18 - 4 6 8 - 0.35000000 2 4.07602942 0.23312841 - 3 - 0.25714683 2 0.09878517 10.14864210 - -13.10184061 - 0.24975271 2 -8.34861501 7.26677121 - -8.59815964 - 0.21247761 1 -13.67293293 -# -Cu GTH-BLYP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.43078178 3 10.29852604 -6.05837033 1.70054574 - 10.58726032 -4.39079021 - 3.48508169 - 0.55080544 2 2.74458701 -0.86295510 - 1.02106225 - 0.26558610 1 -12.66158247 -# -Zn GTH-BLYP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39855016 3 11.95945993 -8.66522085 2.80807710 - 15.75408976 -7.25042390 - 5.75484556 - 0.54556247 2 2.51050004 -0.44032483 - 0.52099937 - 0.25168465 1 -14.32309848 -# -Ge GTH-BLYP-q4 - 2 2 - 0.54000000 0 - 3 - 0.42737427 3 7.55651469 -0.07090242 -1.72596317 - -2.71574467 4.45641774 - -3.53717192 - 0.57489897 2 0.80056266 0.71307408 - -0.84372063 - 0.78547258 1 0.21870790 -# -Br GTH-BLYP-q7 - 2 5 - 0.50000000 0 - 3 - 0.43612268 3 6.23128313 0.21889262 -1.12467641 - -2.11187548 2.90390201 - -2.30490077 - 0.45379296 2 2.46574310 0.49636818 - -0.58731075 - 0.53315603 1 0.74724056 -# -Zr GTH-BLYP-q12 - 4 6 2 - 0.47000000 2 7.68287419 -1.83482397 - 3 - 0.26098833 2 22.58608773 -8.39346102 - 10.83591158 - 0.28950143 2 8.50003567 -5.29014739 - 6.25938680 - 0.57680902 2 0.04082300 0.26426022 - -0.29964293 -# -I GTH-BLYP-q7 - 2 5 - 0.56000000 1 13.73638610 - 3 - 0.58939001 3 0.21393489 0.88456526 -0.02067022 - -1.17558896 0.05337028 - -0.04236135 - 0.54232717 2 0.28721066 0.46932671 - -0.55531485 - 0.77040506 1 0.30709615 -# -Ba GTH-BLYP-q10 - 4 6 - 0.54000000 2 24.53545105 -2.47807384 - 4 - 0.48569784 2 0.09387924 1.15171729 - -1.48686063 - 0.39622579 2 0.84537359 -1.74106987 - 2.06006165 - 0.66014281 1 0.42755776 - 0.30049122 1 -19.65179380 -# -Ba GTH-BLYP-q2 - 2 - 1.20000000 0 - 3 - 1.03638675 3 1.42164527 -0.44534139 -0.07451309 - 0.45373771 0.19239197 - -0.15270639 - 1.25440147 2 0.73041014 -0.29211206 - 0.34563165 - 0.87881774 1 -0.85472852 -# -W GTH-BLYP-q14 - 4 6 4 - 0.54000000 2 6.68380890 -0.31709158 - 3 - 0.39238521 3 -1.92936041 4.30955402 2.23540296 - -1.92772713 -5.77178561 - 4.58121281 - 0.39242369 2 -5.22265341 6.11414396 - -7.23435270 - 0.37281208 2 -6.46250589 7.70934709 - -8.74157793 -# -################################################################################ -# -# BP functional -# -################################################################################ -# -H GTH-BP-q1 - 1 - 0.20000000 2 -4.18576872 0.72693955 - 0 -# -He GTH-BP-q2 - 2 - 0.20000000 2 -9.13007508 1.70547521 - 0 -# -Li GTH-BP-q3 - 3 - 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 -# -Be GTH-BP-q4 - 4 - 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 -# -B GTH-BP-q3 - 2 1 - 0.41689069 2 -5.92229378 0.92456157 - 2 - 0.37107711 1 6.29599634 - 0.35853552 0 -# -C GTH-BP-q4 - 2 2 - 0.33679692 2 -8.86848685 1.35447596 - 2 - 0.30241022 1 9.62271161 - 0.28961690 0 -# -N GTH-BP-q5 - 2 3 - 0.28309178 2 -12.45088915 1.87519554 - 2 - 0.25528977 1 13.63656889 - 0.24443710 0 -# -O GTH-BP-q6 - 2 4 - 0.24401839 2 -16.70590802 2.49292672 - 2 - 0.22086487 1 18.34759371 - 0.21290362 0 -# -F GTH-BP-q7 - 2 5 - 0.21448854 2 -21.61832219 3.20543202 - 2 - 0.19461036 1 23.75712327 - 0.18640875 0 -# -Ne GTH-BP-q8 - 2 6 - 0.19000000 2 -27.05603079 4.33563519 - 2 - 0.17609718 2 28.15075707 0.83365601 - -1.07624528 - 0.19349680 1 -0.24066336 -# -Na GTH-BP-q1 - 1 - 0.75473588 1 -2.13985326 - 2 - 0.72207334 2 2.08932802 -0.33891173 - 0.43753317 - 0.87531990 1 0.49722485 -# -Na GTH-BP-q9 - 3 6 - 0.21033221 2 1.69258850 0.50357981 - 2 - 0.13173054 1 40.12933608 - 0.14067337 1 -12.69190352 -# -Mg GTH-BP-q10 - 4 6 - 0.20344528 2 -19.14863290 2.82311627 - 2 - 0.14101308 1 40.61528144 - 0.10485644 1 -10.81236006 -# -Al GTH-BP-q3 - 2 1 - 0.45000000 1 -7.51792352 - 2 - 0.48626591 2 6.97775636 -1.91568248 - 2.47313545 - 0.56192765 1 1.85584177 -# -Si GTH-BP-q4 - 2 2 - 0.44000000 1 -6.31784112 - 2 - 0.43603553 2 8.90462481 -2.69406309 - 3.47802049 - 0.49841919 1 2.41937486 -# -P GTH-BP-q5 - 2 3 - 0.43000000 1 -5.89229627 - 2 - 0.39681575 2 10.93288778 -3.45803253 - 4.46430080 - 0.44912129 1 3.03004831 -# -S GTH-BP-q6 - 2 4 - 0.42000000 1 -6.03304243 - 2 - 0.36545997 2 13.05126503 -4.21706733 - 5.44421051 - 0.41024550 1 3.67822896 -# -Cl GTH-BP-q7 - 2 5 - 0.41000000 1 -6.39460178 - 2 - 0.34001772 2 15.11347341 -4.90811514 - 6.33634940 - 0.37914105 1 4.30633607 -# -Ar GTH-BP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31922565 2 17.15805529 -5.55332249 - 7.16930851 - 0.35391145 1 4.94347383 -# -Ca GTH-BP-q10 - 4 6 - 0.39000000 2 -5.15066460 -1.27635919 - 3 - 0.29180561 2 20.37501847 -6.39225402 - 8.25236446 - 0.30585091 2 8.08679088 -2.35194765 - 2.78286198 - 0.69084590 1 0.05057463 -# -Sc GTH-BP-q11 - 4 6 1 - 0.38500000 2 8.15113811 -0.54578786 - 3 - 0.36408582 2 2.63374349 3.01189542 - -3.88834027 - 0.24337293 2 -2.59643301 7.97785435 - -9.43952457 - 0.25316272 1 -8.16168667 -# -Ti GTH-BP-q12 - 4 6 2 - 0.38000000 2 8.75240544 -0.72051287 - 3 - 0.33725619 2 2.57793688 3.67192953 - -4.74044064 - 0.24244686 2 -4.63571761 8.84700754 - -10.46792049 - 0.24327738 1 -9.40815808 -# -V GTH-BP-q13 - 4 6 3 - 0.37500000 2 7.15179161 -0.34356487 - 3 - 0.32978741 2 1.96706044 4.72624160 - -6.10155167 - 0.24617385 2 -5.58236403 8.79691014 - -10.40864444 - 0.24115908 1 -9.44742960 -# -Cr GTH-BP-q14 - 3 6 5 - 0.37000000 2 5.65864275 -0.68098927 - 3 - 0.31450745 2 2.82535174 5.00194988 - -6.45748952 - 0.24079099 2 -4.43722064 7.25268232 - -8.58148945 - 0.22035720 1 -11.18549799 -# -Mn GTH-BP-q15 - 4 6 5 - 0.36500000 2 6.08697327 -0.45767881 - 3 - 0.29664936 2 1.82641604 6.37301365 - -8.22752524 - 0.24691092 2 -6.51555304 7.91051030 - -9.35984201 - 0.22235797 1 -11.61828411 -# -Fe GTH-BP-q16 - 4 6 6 - 0.36000000 2 6.76627078 -0.22960467 - 3 - 0.27801949 2 0.64092335 7.90310889 - -10.20286971 - 0.25211093 2 -7.91342590 7.66613465 - -9.07069285 - 0.22286543 1 -12.38774903 -# -Co GTH-BP-q17 - 4 6 7 - 0.35500000 2 3.11870813 0.60978675 - 3 - 0.27344715 2 0.60869990 9.05959793 - -11.69589063 - 0.24486484 2 -8.73194160 9.19441838 - -10.87898254 - 0.22321373 1 -11.65940289 -# -Ni GTH-BP-q18 - 4 6 8 - 0.35000000 2 1.98092026 0.67873534 - 3 - 0.26151729 2 0.64051423 9.97129765 - -12.87288991 - 0.22299669 2 -11.03584887 12.32415881 - -14.58214136 - 0.21531615 1 -12.60737765 -# -Cu GTH-BP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42826021 3 9.92997278 -6.73378071 2.06123370 - 12.04587038 -5.32208253 - 4.22427205 - 0.56179993 2 2.52706517 -0.76026621 - 0.89955911 - 0.26481830 1 -12.79028986 -# -Zn GTH-BP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39853504 3 11.71430184 -8.95271466 3.10389577 - 16.60639177 -8.01422441 - 6.36109342 - 0.54277993 2 2.59454952 -0.56410898 - 0.66746275 - 0.25119891 1 -14.42369639 -# -Zr GTH-BP-q12 - 4 6 2 - 0.47000000 2 7.71710396 -1.87349588 - 3 - 0.26012850 2 23.33316266 -8.48756302 - 10.95739674 - 0.28909449 2 8.57471102 -5.33803887 - 6.31605277 - 0.57923104 2 0.03180631 0.27415481 - -0.31086233 -# -Ru GTH-BP-q16 - 3 6 7 - 0.43000000 2 14.95348689 -0.02426473 - 3 - 0.35723814 2 -1.36117090 5.92761103 - -7.65251293 - 0.36153743 2 -4.67111662 4.55280703 - -5.38695393 - 0.47093469 2 0.51873585 -2.29176040 - 2.59861204 -# -Cs GTH-BP-q1 - 1 - 1.20000000 0 - 3 - 1.15311278 3 0.93256439 0.00814108 -0.14921814 - -0.25321342 0.38527959 - -0.30580619 - 1.29745832 2 0.63229903 -0.43114835 - 0.51014161 - 1.01147944 1 -0.69777439 -# -Cs GTH-BP-q9 - 3 6 - 0.54000000 2 33.18925821 -2.80669630 - 4 - 0.44888547 2 -3.15382781 3.31288554 - -4.27691685 - 0.36087547 2 -5.24766705 3.25354825 - -3.84965020 - 0.76171895 1 0.18517971 - 0.33862935 1 -16.82118432 -# -################################################################################ -# -# HCTH120 functional -# -################################################################################ -# -H GTH-HCTH120-q1 - 1 - 0.20000000 2 -4.17956174 0.72571934 - 0 -# -O GTH-HCTH120-q6 - 2 4 - 0.24476117 2 -16.35853832 2.42680904 - 2 - 0.22092765 1 18.29885210 - 0.21259318 0 -# -Ar GTH-HCTH120-q8 - 2 6 - 0.40000000 1 -7.01660399 - 2 - 0.31726372 2 17.43470209 -5.68655497 - 7.34131090 - 0.35199759 1 4.99753699 -# -################################################################################ -# -# HCTH407 functional -# -################################################################################ -# -H GTH-HCTH407-q1 - 1 - 0.20000000 2 -4.17855435 0.72595112 - 0 -# -O GTH-HCTH407-q6 - 2 4 - 0.24634413 2 -16.39807931 2.45634724 - 2 - 0.22101140 1 18.29754812 - 0.21441275 0 -# -################################################################################ -# -# PADE functional -# -################################################################################ -# -H GTH-PADE-q1 - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE-q2 - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE-q1 - 1 - 0.78755305 2 -1.89261247 0.28605968 - 2 - 0.66637518 1 1.85881111 - 1.07930561 1 -0.00589504 -# -Li GTH-PADE-q3 - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE-q2 - 2 - 0.73900865 2 -2.59295078 0.35483893 - 2 - 0.52879656 1 3.06166591 - 0.65815348 1 0.09246196 -# -Be GTH-PADE-q4 - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE-q3 - 2 1 - 0.43392956 2 -5.57864173 0.80425145 - 2 - 0.37384326 1 6.23392822 - 0.36039317 0 -# -C GTH-PADE-q4 - 2 2 - 0.34883045 2 -8.51377110 1.22843203 - 2 - 0.30455321 1 9.52284179 - 0.23267731 0 -# -N GTH-PADE-q5 - 2 3 - 0.28917923 2 -12.23481988 1.76640728 - 2 - 0.25660487 1 13.55224272 - 0.27013369 0 -# -O GTH-PADE-q6 - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 -# -F GTH-PADE-q7 - 2 5 - 0.21852465 2 -21.30736112 3.07286942 - 2 - 0.19556721 1 23.58494211 - 0.17426832 0 -# -Ne GTH-PADE-q8 - 2 6 - 0.19000000 2 -27.69285182 4.00590585 - 2 - 0.17948804 2 28.50609828 0.41682801 - -1.07624528 - 0.21491271 1 -0.00008991 -# -Na GTH-PADE-q1 - 1 - 0.88550938 1 -1.23886713 - 2 - 0.66110390 2 1.84727135 -0.22540903 - 0.58200362 - 0.85711928 1 0.47113258 -# -Na GTH-PADE-q9 - 3 6 - 0.24631780 2 -7.54559253 1.12599671 - 2 - 0.14125125 1 36.55698653 - 0.13966840 1 -10.39208332 -# -Mg GTH-PADE-q10 - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE-q3 - 2 1 - 0.45000000 1 -8.49135116 - 2 - 0.46010427 2 5.08833953 -1.03784325 - 2.67969975 - 0.53674439 1 2.19343827 -# -Si GTH-PADE-q4 - 2 2 - 0.44000000 1 -7.33610297 - 2 - 0.42273813 2 5.90692831 -1.26189397 - 3.25819622 - 0.48427842 1 2.72701346 -# -P GTH-PADE-q5 - 2 3 - 0.43000000 1 -6.65421981 - 2 - 0.38980284 2 6.84213556 -1.49369090 - 3.85669332 - 0.44079585 1 3.28260592 -# -S GTH-PADE-q6 - 2 4 - 0.42000000 1 -6.55449184 - 2 - 0.36175665 2 7.90530250 -1.73188130 - 4.47169830 - 0.40528502 1 3.86657900 -# -Cl GTH-PADE-q7 - 2 5 - 0.41000000 1 -6.86475431 - 2 - 0.33820832 2 9.06223968 -1.96193036 - 5.06568240 - 0.37613709 1 4.46587640 -# -Ar GTH-PADE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31738081 2 10.24948699 -2.16984522 - 5.60251627 - 0.35161921 1 4.97880101 -# -K GTH-PADE-q1 - 1 - 0.95000000 0 - 3 - 0.95536396 3 0.91461200 -0.11136800 -0.07324712 - 0.28755094 0.18912326 - -0.30022386 - 1.08641063 2 0.31546177 -0.02881727 - 0.06819409 - 0.72060608 1 -1.52951361 -# -K GTH-PADE-q9 - 3 6 - 0.40000000 2 -4.98934751 -0.75604821 - 2 - 0.29482550 2 11.23870466 -2.73733893 - 7.06777871 - 0.32235865 2 5.25670239 -0.39677748 - 0.93894690 -# -Ca GTH-PADE-q10 - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Ca GTH-PADE-q2 - 2 - 0.80000000 0 - 3 - 0.66973721 3 1.64501442 -0.59004546 0.07221571 - 1.52349082 -0.18646017 - 0.29599634 - 0.94647402 2 0.58547894 -0.05338365 - 0.12632878 - 0.52654998 1 -3.03232095 -# -Sc GTH-PADE-q11 - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Sc GTH-PADE-q3 - 2 0 1 - 0.75000000 0 - 3 - 0.59707941 3 1.83576833 -0.67169514 0.34607449 - 1.73430939 -0.89356049 - 1.41848330 - 0.84799438 2 0.78412669 -0.10426371 - 0.24673297 - 0.45465318 1 -3.85924078 -# -Ti GTH-PADE-q12 - 4 6 2 - 0.38000000 2 7.54878947 -0.58837666 - 3 - 0.33423466 2 6.92573970 1.21689330 - -3.14200499 - 0.24241582 2 5.07908650 2.65559321 - -6.28428053 - 0.24294750 1 -9.12589591 -# -Ti GTH-PADE-q4 - 2 0 2 - 0.72000000 0 - 3 - 0.52841076 3 1.86661330 -0.55779994 0.89250253 - 1.44023325 -2.30443161 - 3.65817177 - 0.79114554 2 0.96791577 -0.11016023 - 0.26068669 - 0.40871178 1 -4.82645635 -# -V GTH-PADE-q13 - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -V GTH-PADE-q5 - 2 0 3 - 0.69000000 0 - 3 - 0.51470421 3 2.20866978 -0.73461318 0.75055919 - 1.89676307 -1.93793550 - 3.07637723 - 0.74350381 2 1.11575121 -0.12113126 - 0.28664887 - 0.37488959 1 -5.84163317 -# -Cr GTH-PADE-q14 - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252229 - -4.13769475 - 0.24108963 2 3.16158758 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Cr GTH-PADE-q6 - 1 0 5 - 0.66000000 0 - 3 - 0.49857767 3 2.40075556 -0.80261251 0.72025801 - 2.07233658 -1.85969818 - 2.95217934 - 0.71976824 2 1.14555658 -0.11757619 - 0.27823604 - 0.35434060 1 -6.61587832 -# -Mn GTH-PADE-q15 - 4 6 5 - 0.36500000 2 6.74868332 -0.57656900 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Mn GTH-PADE-q7 - 2 0 5 - 0.64000000 0 - 3 - 0.48124608 3 2.79903057 -0.96286281 0.62594958 - 2.48610107 -1.61619487 - 2.56562982 - 0.66930432 2 1.36877564 -0.13385695 - 0.31676337 - 0.32776314 1 -7.99541785 -# -Fe GTH-PADE-q16 - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768563 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Fe GTH-PADE-q8 - 2 0 6 - 0.61000000 0 - 3 - 0.45448201 3 3.01664046 -1.00040646 0.79478164 - 2.58303836 -2.05211737 - 3.25763534 - 0.63890282 2 1.49964199 -0.13812935 - 0.32687369 - 0.30873177 1 -9.14535371 -# -Co GTH-PADE-q17 - 4 6 7 - 0.35500000 2 3.41839094 0.48207819 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043557 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Co GTH-PADE-q9 - 2 0 7 - 0.58000000 0 - 3 - 0.44045735 3 3.33497825 -1.11276628 0.75413363 - 2.87315017 -1.94716465 - 3.09102805 - 0.61004847 2 1.63400481 -0.15047260 - 0.35608316 - 0.29166058 1 -10.35880017 -# -Ni GTH-PADE-q10 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Ni GTH-PADE-q18 - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892931 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Cu GTH-PADE-q1 - 1 - 0.58000000 0 - 3 - 0.84328288 3 0.97578662 0.31838619 -0.03250652 - -0.82206962 0.08393146 - -0.13323707 - 1.08954266 2 0.02457986 0.10522210 - -0.24900093 - 1.29160225 1 -0.06529208 -# -Cu GTH-PADE-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42373431 3 3.88805001 -1.26901549 0.55872509 - 3.27658391 -1.44262198 - 2.29009139 - 0.57217697 2 1.75127242 -0.15844220 - 0.37494269 - 0.26614275 1 -12.67695749 -# -Zn GTH-PADE-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.40086620 3 4.27870973 -1.40486350 0.69522313 - 3.62734196 -1.79505840 - 2.84956686 - 0.53961806 2 2.02388400 -0.18244417 - 0.43174171 - 0.25215059 1 -14.33836841 -# -Zn GTH-PADE-q2 - 2 - 0.57000000 0 - 3 - 0.64071219 3 2.08855724 0.08453570 -0.22965773 - -0.21827024 0.59297371 - -0.94131659 - 0.96760483 2 0.16354600 0.09596150 - -0.22708635 - 1.33035200 1 0.01048578 -# -Zn GTH-PADE-q20 - 4 6 10 - 0.34000000 2 -0.62164886 1.27422289 - 3 - 0.23892824 2 0.30844368 12.35877752 - -15.95511318 - 0.23960139 2 -9.43744220 8.39596370 - -9.93423822 - 0.20656246 1 -14.03217427 -# -Ga GTH-PADE-q13 - 3 0 10 - 0.49000000 0 - 3 - 0.38471302 3 4.83177912 -1.64143552 0.69123928 - 4.23816829 -1.78477215 - 2.83323796 - 0.58613014 2 1.94052725 0.12666261 - -0.29973843 - 0.24080302 1 -15.79567538 -# -Ga GTH-PADE-q3 - 2 1 - 0.56000000 0 - 3 - 0.61079074 3 2.36932516 0.09644314 -0.13462450 - -0.24901512 0.34759896 - -0.55179624 - 0.70459583 2 0.74630529 0.21683799 - -0.51313234 - 0.98257967 1 0.07543656 -# -Ge GTH-PADE-q4 - 2 2 - 0.54000000 0 - 3 - 0.49374254 3 3.82689099 -0.42611775 -0.32795553 - 1.10023129 0.84677753 - -1.34421765 - 0.60106438 2 1.36251781 0.26511216 - -0.62736987 - 0.78836851 1 0.19120485 -# -As GTH-PADE-q5 - 2 3 - 0.52000000 0 - 3 - 0.45640025 3 4.56076106 -0.65545935 -0.33517391 - 1.69238876 0.86541531 - -1.37380421 - 0.55056168 2 1.81224664 0.27329186 - -0.64672658 - 0.68528272 1 0.31237276 -# -Se GTH-PADE-q6 - 2 4 - 0.51000000 0 - 3 - 0.43253108 3 5.14513084 -0.79473967 -0.33405137 - 2.05200900 0.86251693 - -1.36920317 - 0.47247252 2 2.85880607 0.24960384 - -0.59067050 - 0.61342013 1 0.43482888 -# -Br GTH-PADE-q7 - 2 5 - 0.50000000 0 - 3 - 0.42820734 3 5.39883713 -0.70499608 -0.32301656 - 1.82029205 0.83402517 - -1.32397392 - 0.45532308 2 3.10882269 0.26715405 - -0.63220188 - 0.55784727 1 0.55590294 -# -Kr GTH-PADE-q8 - 2 6 - 0.50000000 0 - 3 - 0.41075893 3 5.91119429 -0.76196004 -0.35573234 - 1.96737236 0.91849694 - -1.45806869 - 0.43025641 2 3.52435692 0.29208431 - -0.69119763 - 0.51712005 1 0.62922850 -# -Rb GTH-PADE-q1 - 1 - 1.09620685 2 0.84733274 -0.74812032 - 3 - 0.95569909 3 0.88746022 -0.34976454 -0.00164684 - 0.90308815 0.00425212 - -0.00675003 - 1.15668058 2 0.46173448 -0.14203355 - 0.33611273 - 0.66432256 1 -1.36293829 -# -Rb GTH-PADE-q9 - 3 6 - 0.49000000 2 4.50415106 -0.74101810 - 3 - 0.28230077 2 9.53632920 -3.67415744 - 9.48663373 - 0.30188614 2 2.20959243 -2.31371511 - 5.47524928 - 0.51489528 1 0.44937574 -# -Sr GTH-PADE-q10 - 4 6 - 0.48000000 2 5.57145509 -1.07996304 - 3 - 0.27544056 2 9.99513531 -3.61608019 - 9.33667892 - 0.30224313 2 3.16912572 -1.71111259 - 4.04923144 - 0.50204544 1 0.43872821 -# -Sr GTH-PADE-q2 - 2 - 1.01000000 2 0.68474888 -0.06212465 - 3 - 0.83756431 3 1.20039504 -0.35889978 -0.07706135 - 0.92667525 0.19897155 - -0.31585755 - 1.17417825 2 0.43998339 -0.00771915 - 0.01826685 - 0.74317548 1 -1.38699026 -# -Y GTH-PADE-q11 - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967898 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Y GTH-PADE-q3 - 2 0 1 - 0.90000000 1 -0.34389132 - 3 - 0.78245699 3 1.52065466 -0.57489340 -0.04611453 - 1.48436836 0.11906721 - -0.18901334 - 1.00807397 2 0.79309422 -0.05899974 - 0.13961886 - 0.65385059 2 -1.25692979 0.03323415 - -0.07536797 -# -Zr GTH-PADE-q12 - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411720 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902044 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Zr GTH-PADE-q4 - 2 0 2 - 0.75000000 1 -0.78261098 - 3 - 0.64999821 3 1.73987747 -0.92494916 0.29407499 - 2.38820846 -0.75929835 - 1.20534876 - 0.87440769 2 1.01829381 -0.22321509 - 0.52822332 - 0.63066761 2 -1.17391058 -0.09356197 - 0.21217861 -# -Nb GTH-PADE-q13 - 3 6 4 - 0.46000000 2 6.49406426 -1.83768021 - 3 - 0.24868531 2 12.40267367 -4.40226810 - 11.36660736 - 0.27339385 2 3.77628144 -2.07243755 - 4.90428236 - 0.46303255 2 0.41535030 -0.03813977 - 0.08649287 -# -Nb GTH-PADE-q5 - 1 0 4 - 0.72400000 1 4.02105754 - 3 - 0.69970828 2 1.53265135 -0.55316427 - 1.42826399 - 0.84667164 2 0.60967518 -0.25218878 - 0.59678758 - 0.51607226 2 -2.69682992 0.74741000 - -1.69496657 -# -Mo GTH-PADE-q14 - 3 6 5 - 0.45000000 2 6.28568221 -2.23304572 - 3 - 0.25315413 2 12.32297742 -3.96895187 - 10.24778966 - 0.27580605 2 4.24039118 -1.98494381 - 4.69723438 - 0.58239730 2 0.40037465 0.13423957 - -0.30442674 -# -Mo GTH-PADE-q6 - 1 0 5 - 0.69900000 1 7.99586821 - 3 - 0.67812595 2 1.28960728 -0.38656751 - 0.99811301 - 0.80077140 2 0.30141227 -0.31338933 - 0.74161451 - 0.45338393 2 -2.80970771 3.00775463 - -6.82094635 -# -Tc GTH-PADE-q15 - 3 6 6 - 0.43000001 2 14.91001129 1.04638147 - 3 - 0.36972111 2 3.91740844 2.04044213 - -5.26839892 - 0.35777235 2 -0.27000007 1.57949660 - -3.73777116 - 0.51048733 2 -1.58670910 -0.49930056 - 1.13230724 -# -Tc GTH-PADE-q7 - 1 0 6 - 0.67300000 1 13.31538067 - 3 - 0.67761188 2 0.81921767 -0.13495785 - 0.34845968 - 0.78427538 2 0.02867266 -0.27820911 - 0.65836292 - 0.51988975 2 -5.98422427 -0.31829379 - 0.72182246 -# -Ru GTH-PADE-q16 - 3 6 7 - 0.43000000 2 13.58257130 0.59622675 - 3 - 0.36408374 2 4.48063220 2.04055059 - -5.26867898 - 0.36405317 2 -0.32037214 1.29296495 - -3.05971352 - 0.49585036 2 -1.59787017 -0.51393501 - 1.16549505 -# -Ru GTH-PADE-q8 - 1 0 7 - 0.64721429 1 8.68772333 - 3 - 0.62565612 2 1.63786602 -0.51484914 - 1.32933477 - 0.74642487 2 0.63901157 -0.27483407 - 0.65037612 - 0.44035802 2 -4.88336495 1.35098513 - -3.06374629 -# -Rh GTH-PADE-q17 - 3 6 8 - 0.42000000 2 15.22501231 0.41591144 - 3 - 0.35005185 2 4.71529244 2.24847003 - -5.80552464 - 0.35025339 2 -0.50469386 1.42536937 - -3.37303956 - 0.49694980 2 -1.68559431 -0.61192128 - 1.38770701 -# -Rh GTH-PADE-q9 - 1 0 8 - 0.62142857 1 5.39796233 - 3 - 0.59807882 2 2.24211131 -0.83330982 - 2.15159669 - 0.70958567 2 1.15527830 -0.29785195 - 0.70484635 - 0.36920687 2 -1.05305819 4.81701344 - -10.92395969 -# -Pd GTH-PADE-q10 - 0 0 10 - 0.59600000 1 5.20966476 - 3 - 0.58220422 2 2.41107608 -0.89811394 - 2.31892024 - 0.68878713 2 1.22725330 -0.32032214 - 0.75802053 - 0.44283523 2 -4.37713124 -0.18223540 - 0.41327105 -# -Pd GTH-PADE-q18 - 2 6 10 - 0.41000000 2 7.74080288 -3.49552344 - 3 - 0.22665064 2 15.68903474 -5.05860804 - 13.06126979 - 0.26538109 2 6.38482203 -1.11592132 - 2.64075183 - 0.46990217 2 0.62474589 0.10712927 - -0.24294634 -# -Ag GTH-PADE-q1 - 1 - 0.65000000 1 -2.37606096 - 3 - 1.01270456 3 0.89793134 0.28982424 0.00726736 - -0.74832297 -0.01876424 - 0.02978730 - 1.23584202 2 0.13008068 0.11726324 - -0.27749548 - 1.01615913 1 -0.03884235 -# -Ag GTH-PADE-q11 - 1 0 10 - 0.57000000 1 1.01705324 - 3 - 0.49890039 3 2.99028401 -1.51526425 0.53817162 - 3.91239548 -1.38955314 - 2.20584723 - 0.63000853 2 1.81396786 -0.55123072 - 1.30444997 - 0.38765955 2 -3.42007573 0.44975502 - -1.01994852 -# -Cd GTH-PADE-q12 - 2 0 10 - 0.55000000 1 2.38271306 - 3 - 0.49150479 3 3.20793247 -1.60378823 0.38651363 - 4.14096341 -0.99797391 - 1.58423446 - 0.59856481 2 1.94014994 -0.64058146 - 1.51589242 - 0.37787436 2 -4.19007193 0.33960669 - -0.77015558 -# -Cd GTH-PADE-q2 - 2 - 0.62500000 1 -1.79683799 - 3 - 0.82846467 3 1.48529241 0.16450606 -0.09953846 - -0.42475283 0.25700719 - -0.40798627 - 0.97287254 2 0.46920843 0.18936149 - -0.44811107 - 1.24094900 1 0.06541164 -# -In GTH-PADE-q13 - 2 1 10 - 0.53000000 1 2.39540385 - 3 - 0.47408054 3 3.55441064 -1.84126870 0.38183068 - 4.75413535 -0.98588258 - 1.56504008 - 0.55981945 2 2.22366425 -0.86006177 - 2.03527762 - 0.36048751 2 -4.56641372 0.34120718 - -0.77378515 -# -In GTH-PADE-q3 - 2 1 - 0.61000000 1 2.86577676 - 3 - 0.77060197 3 1.25619360 0.15385620 -0.06790534 - -0.39725499 0.17533083 - -0.27832906 - 0.85813160 2 0.49445864 0.16091263 - -0.38078878 - 1.08869090 1 0.12920778 -# -Sn GTH-PADE-q4 - 2 2 - 0.60500000 1 4.61091234 - 3 - 0.66354369 3 1.64879146 0.05498623 -0.14066273 - -0.14197384 0.36318961 - -0.57654563 - 0.74586492 2 0.76935544 0.18807652 - -0.44507028 - 0.94445897 1 0.22511508 -# -Sb GTH-PADE-q5 - 2 3 - 0.59000000 1 6.68022783 - 3 - 0.59768356 3 1.95147672 -0.01453812 -0.19191821 - 0.03753727 0.49553069 - -0.78663058 - 0.67212204 2 0.97031285 0.19722998 - -0.46673132 - 0.85655729 1 0.30010262 -# -Te GTH-PADE-q6 - 2 4 - 0.57500000 1 9.38708481 - 3 - 0.55645602 3 2.04689031 0.01136047 -0.21497109 - -0.02933260 0.55505297 - -0.88111927 - 0.61526187 2 1.03347754 0.20333245 - -0.48117240 - 0.80510072 1 0.31741073 -# -I GTH-PADE-q7 - 2 5 - 0.56000000 1 14.66182521 - 3 - 0.55283008 3 1.33805374 0.32333643 -0.11404312 - -0.83485108 0.29445806 - -0.46743768 - 0.56225147 2 0.67449617 0.24415947 - -0.57778677 - 0.79432495 1 0.22434543 -# -Xe GTH-PADE-q8 - 2 6 - 0.56000000 1 12.73427972 - 3 - 0.50737118 3 2.23645069 0.15629453 -0.27630330 - -0.40355073 0.71341207 - -1.13250655 - 0.54102371 2 1.13004299 0.31810090 - -0.75276413 - 0.72982111 1 0.28013078 -# -Cs GTH-PADE-q1 - 1 - 1.20000000 0 - 3 - 1.22473727 3 0.61152657 -0.09288578 -0.07173455 - 0.23983004 0.18521782 - -0.29402418 - 1.28047759 2 0.24489277 -0.09604275 - 0.22727863 - 1.10752212 1 -0.54216260 -# -Cs GTH-PADE-q9 - 3 6 - 0.54000000 2 35.23443810 -3.31807009 - 4 - 0.45682103 2 -0.28237849 1.07705949 - -2.78095565 - 0.36246700 2 -2.69673321 0.96809883 - -2.29093996 - 0.76146205 1 0.18375440 - 0.33350703 1 -17.94825944 -# -Ba GTH-PADE-q10 - 4 6 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672903 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 - 2 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716819 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -La GTH-PADE-q11 - 4 6 1 - 0.53500000 2 19.90930823 -1.47483023 - 4 - 0.55177542 2 1.29327192 0.43447877 - -1.12181937 - 0.47630806 3 1.17252682 0.35023609 0.00887640 - -0.82880986 -0.02100539 - 0.02985728 - 0.62667220 1 0.32837704 - 0.29931017 1 -18.26943896 -# -Ce GTH-PADE-q12 - 4 6 0 2 - 0.53500000 2 18.84746984 -0.76563607 - 4 - 0.52179048 2 1.32161643 0.65857911 - -1.70044394 - 0.47032440 2 0.97264078 0.61330161 - -1.45133651 - 0.70359268 1 0.07424079 - 0.30671668 1 -17.21478997 -# -Pr GTH-PADE-q13 - 4 6 0 3 - 0.53208333 2 18.42473909 -0.65766893 - 4 - 0.52684996 2 1.01262106 0.66537143 - -1.71798165 - 0.45889736 2 1.11706004 0.78265878 - -1.85210872 - 0.74760989 1 0.01757109 - 0.30077296 1 -17.89711891 -# -Nd GTH-PADE-q14 - 4 6 0 4 - 0.52916670 2 17.81503043 -0.59479767 - 4 - 0.50299986 2 1.52910988 0.83413680 - -2.15373194 - 0.46701290 2 0.72155346 0.69619548 - -1.64749920 - 0.32528958 1 -0.54324017 - 0.29474281 1 -18.52022760 -# -Pm GTH-PADE-q15 - 4 6 0 5 - 0.52625000 2 18.25172292 -0.49210744 - 4 - 0.48987856 2 1.30897757 0.97124774 - -2.50775088 - 0.47226017 2 0.16051238 0.66146221 - -1.56530528 - 0.47370914 1 -0.42995241 - 0.29152652 1 -19.30505668 -# -Sm GTH-PADE-q16 - 4 6 0 6 - 0.52333337 2 17.20679172 -0.53280292 - 4 - 0.47967676 2 1.72363519 1.02996853 - -2.65936731 - 0.49059775 2 -0.08240311 0.46948681 - -1.11100858 - 0.47084026 1 -0.41063034 - 0.28404049 1 -19.98429201 -# -Eu GTH-PADE-q17 - 4 6 0 7 - 0.52041668 2 17.37351625 -0.64846778 - 4 - 0.46904261 2 1.76363790 1.12972280 - -2.91693172 - 0.44590722 2 0.51804594 0.90228057 - -2.13518555 - 0.49003840 1 -0.42611996 - 0.27840128 1 -20.94652763 -# -Gd GTH-PADE-q18 - 4 6 0 8 - 0.51750004 2 17.51255640 -0.71953420 - 4 - 0.46201372 2 1.55185591 1.18850339 - -3.06870256 - 0.45695327 2 -0.05834713 0.71741382 - -1.69771095 - 0.48236813 1 -0.56260077 - 0.27338980 1 -21.92349011 -# -Tb GTH-PADE-q19 - 4 6 0 9 - 0.51458335 2 17.60361623 -0.82808004 - 4 - 0.44869440 2 1.71848088 1.33046245 - -3.43523929 - 0.42422013 2 0.56239978 1.17553634 - -2.78182671 - 0.48280866 1 -0.62580219 - 0.26825995 1 -22.91169709 -# -Dy GTH-PADE-q20 - 4 6 0 10 - 0.51166666 2 16.99433138 -0.95529792 - 4 - 0.44059045 2 1.94031950 1.37870375 - -3.55979777 - 0.43464206 2 0.01431536 0.86469334 - -2.04623793 - 0.46722880 1 -0.66892417 - 0.26167045 1 -23.92235817 -# -Ho GTH-PADE-q21 - 4 6 0 11 - 0.50875002 2 16.78157003 -1.17351448 - 4 - 0.43221176 2 2.05279689 1.42314101 - -3.67453429 - 0.42013792 2 0.25329464 0.99529117 - -2.35528878 - 0.44713057 1 -0.74286267 - 0.25499226 1 -25.19721081 -# -Er GTH-PADE-q22 - 4 6 0 12 - 0.50583333 2 17.10529281 -1.43095318 - 4 - 0.41994801 2 2.14450257 1.54307528 - -3.98420323 - 0.41445530 2 0.05408736 0.96959341 - -2.29447680 - 0.41838497 1 -0.99900632 - 0.24912591 1 -26.69680936 -# -Tm GTH-PADE-q23 - 4 6 0 13 - 0.50291669 2 17.24729254 -1.62769708 - 4 - 0.41337286 2 1.94719583 1.59627195 - -4.12155644 - 0.40992301 2 -0.09449281 0.93984837 - -2.22408718 - 0.39287009 1 -1.35330770 - 0.24391696 1 -28.10415875 -# -Yb GTH-PADE-q24 - 4 6 0 14 - 0.50000000 2 17.35714421 -1.77391642 - 4 - 0.40230918 2 2.12077095 1.86019003 - -4.80298999 - 0.41435774 2 -0.92321216 0.70931244 - -1.67853959 - 0.44402468 1 -0.88996733 - 0.23829829 1 -29.93285367 -# -Lu GTH-PADE-q25 - 4 6 1 14 - 0.49700000 2 17.03705292 -1.66161023 - 4 - 0.39120615 2 2.18467779 2.10393860 - -5.43234610 - 0.39389567 2 -0.71981878 1.15101512 - -2.72379890 - 0.43651827 1 -1.17324513 - 0.23262926 1 -31.85226177 -# -Hf GTH-PADE-q12 - 4 6 2 - 0.56000000 2 5.13480056 0.52919062 - 3 - 0.42281035 3 2.56444209 2.32910852 0.27075363 - -6.01373234 -0.69908286 - 1.10975964 - 0.47268130 2 -1.02527490 0.79129612 - -1.87254839 - 0.42638752 2 1.45936326 2.32948018 - -5.28276448 -# -Ta GTH-PADE-q13 - 4 6 3 - 0.55000000 2 4.54623627 0.77942234 - 3 - 0.42185350 3 2.70813558 2.24282880 0.23120613 - -5.79095906 -0.59697167 - 0.94766314 - 0.46134516 2 -0.72485277 0.93609767 - -2.21521141 - 0.41099434 2 1.34849472 2.37542018 - -5.38694662 -# -Ta GTH-PADE-q5 - 2 0 3 - 0.74400000 1 3.62311645 - 3 - 0.58180113 2 2.00533833 -1.17236605 - 3.02703613 - 0.77064628 2 0.51856664 -0.50091380 - 1.18537841 - 0.53436996 2 -2.20220040 0.73493457 - -1.66667495 -# -W GTH-PADE-q14 - 4 6 4 - 0.54000000 2 4.80025094 0.90154434 - 3 - 0.41856963 3 2.69220433 2.33255747 0.29723855 - -6.02263750 -0.76746663 - 1.21831550 - 0.44955492 2 -0.70208426 1.03602407 - -2.45168043 - 0.39960167 2 1.17743639 2.44891670 - -5.55362106 -# -W GTH-PADE-q6 - 2 0 4 - 0.71900000 1 4.05844991 - 3 - 0.58246289 2 2.16116556 -1.06177835 - 2.74149991 - 0.74230741 2 0.60097339 -0.54932611 - 1.29994284 - 0.53495887 2 -2.51706347 0.34797654 - -0.78913661 -# -Re GTH-PADE-q15 - 4 6 5 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Re GTH-PADE-q7 - 2 0 5 - 0.69300000 1 8.18081618 - 3 - 0.50981621 2 2.26937936 -1.36659354 - 3.52852934 - 0.74583906 2 0.49669329 -0.39123421 - 0.92582911 - 0.50095420 2 -3.68962967 0.83544051 - -1.89460099 -# -Os GTH-PADE-q16 - 4 6 6 - 0.52000000 2 5.61307299 0.92195476 - 3 - 0.41057830 3 2.78575826 2.59185074 0.54822025 - -6.69212983 -1.41549860 - 2.24703437 - 0.42239546 2 -0.59000550 1.27547446 - -3.01832347 - 0.38025200 2 0.88013282 2.52796761 - -5.73289168 -# -Os GTH-PADE-q8 - 2 0 6 - 0.66700000 1 9.44045936 - 3 - 0.51030708 2 2.40236688 -1.17998407 - 3.04670577 - 0.71755329 2 0.49952321 -0.44509384 - 1.05328427 - 0.48758605 2 -4.14203471 0.73468110 - -1.66610013 -# -Ir GTH-PADE-q17 - 4 6 7 - 0.51000000 2 4.90450946 1.31378645 - 3 - 0.40446887 3 3.24327835 2.83328456 0.72142882 - -7.31550927 -1.86272120 - 2.95697824 - 0.41142571 2 -0.38057445 1.48088044 - -3.50440273 - 0.37642813 2 0.75431547 2.59088743 - -5.87558042 -# -Ir GTH-PADE-q9 - 2 0 7 - 0.64100000 1 10.72001591 - 3 - 0.50996044 2 2.44599887 -1.08871009 - 2.81103736 - 0.68497052 2 0.46179182 -0.55134721 - 1.30472564 - 0.47174528 2 -4.54548411 0.72115617 - -1.63542847 -# -Pt GTH-PADE-q10 - 1 0 9 - 0.61600000 1 11.02741707 - 3 - 0.52013211 2 2.44743006 -1.02260695 - 2.64035978 - 0.65897566 2 0.40845297 -0.69628711 - 1.64771604 - 0.45124318 2 -4.55229454 0.92706936 - -2.10239568 -# -Pt GTH-PADE-q18 - 3 6 9 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -Au GTH-PADE-q1 - 1 - 0.65000000 2 -1.96371223 -1.69812291 - 2 - 0.91930757 3 1.53959915 0.18155717 -0.19323771 - -0.46877861 0.49893761 - -0.79203890 - 1.14035080 3 0.47122943 0.21024830 -0.06235977 - -0.49753827 0.14757016 - -0.20975780 -# -Au GTH-PADE-q11 - 1 0 10 - 0.59000000 1 11.60442790 - 3 - 0.52117975 2 2.53861359 -1.04613664 - 2.70111320 - 0.63061306 2 0.39485270 -0.86959213 - 2.05783056 - 0.44070643 2 -4.71906966 0.72777081 - -1.65042907 -# -Hg GTH-PADE-q12 - 2 0 10 - 0.57000000 1 2.13457183 - 3 - 0.52180188 2 3.29392021 -1.80519780 - 4.66100069 - 0.62164790 2 2.10096040 -0.71415047 - 1.68998846 - 0.40189401 2 -1.66988578 1.09060737 - -2.47326503 -# -Hg GTH-PADE-q2 - 2 - 0.64000000 1 -3.29632880 - 3 - 0.81210780 3 1.76504143 0.18053035 -0.19516558 - -0.46612737 0.50391537 - -0.79994085 - 1.05371378 2 0.47405588 0.22473320 - -0.53181582 - 1.10000000 1 0.12063831 -# -Tl GTH-PADE-q13 - 2 1 10 - 0.55000000 1 7.30188582 - 3 - 0.50242266 2 3.32656022 -1.68141322 - 4.34139027 - 0.57201594 2 1.27280729 -1.26443781 - 2.99220598 - 0.39318504 2 -3.20065227 1.32653373 - -3.00829573 -# -Tl GTH-PADE-q3 - 2 1 - 0.63000000 1 -1.23584552 - 3 - 0.75400547 3 1.87576571 0.11761462 -0.19062668 - -0.30367964 0.49219597 - -0.78133689 - 0.90374170 2 0.75966830 0.24793467 - -0.58672051 - 1.06351212 1 0.24761396 -# -Pb GTH-PADE-q4 - 2 2 - 0.61750000 1 0.75314257 - 3 - 0.70525860 3 1.97992741 0.06388872 -0.19665860 - -0.16495996 0.50777033 - -0.80606040 - 0.84664105 2 0.86442030 0.22860106 - -0.54096885 - 0.97193857 1 0.37496708 -# -Bi GTH-PADE-q5 - 2 3 - 0.60500000 1 6.67943714 - 3 - 0.67885795 3 1.37763378 0.19895396 -0.11491910 - -0.51369691 0.29671983 - -0.47102814 - 0.79867267 2 0.65557809 0.17026993 - -0.40293219 - 0.93468255 1 0.37847579 -# -Po GTH-PADE-q6 - 2 4 - 0.59250000 1 10.41173070 - 3 - 0.64794961 3 1.14420296 0.28499406 -0.08280174 - -0.73585149 0.21379318 - -0.33938616 - 0.74894708 2 0.59456184 0.14942108 - -0.35359482 - 0.88046840 1 0.43323228 -# -At GTH-PADE-q7 - 2 5 - 0.58000000 1 13.52041116 - 3 - 0.62782694 3 0.94555652 0.37409257 -0.04645981 - -0.96590285 0.11995872 - -0.19042856 - 0.70982320 2 0.52707805 0.13472635 - -0.31882073 - 0.83836499 1 0.46894787 -# -Rn GTH-PADE-q8 - 2 6 - 0.57000000 1 14.62918461 - 3 - 0.61518195 3 0.98183224 0.40238854 -0.02938821 - -1.03896274 0.07588004 - -0.12045583 - 0.67669721 2 0.61227859 0.14541822 - -0.34412231 - 0.78833715 1 0.55774596 -# -################################################################################ -# -# PBE functional -# -################################################################################ -# -H GTH-PBE-q1 - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 -# -He GTH-PBE-q2 - 2 - 0.20000000 2 -9.12214383 1.70270770 - 0 -# -Li GTH-PBE-q3 - 3 - 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 -# -Be GTH-PBE-q4 - 4 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 -# -B GTH-PBE-q3 - 2 1 - 0.41899146 2 -5.85946171 0.90375643 - 2 - 0.37132046 1 6.29728018 - 0.36456309 0 -# -C GTH-PBE-q4 - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 2 - 0.30257575 1 9.62248665 - 0.29150694 0 -# -N GTH-PBE-q5 - 2 3 - 0.28379052 2 -12.41522559 1.86809592 - 2 - 0.25540500 1 13.63026257 - 0.24549453 0 -# -O GTH-PBE-q6 - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 -# -F GTH-PBE-q7 - 2 5 - 0.21492959 2 -21.57302836 3.19977615 - 2 - 0.19468402 1 23.74354045 - 0.18615608 0 -# -Ne GTH-PBE-q8 - 2 6 - 0.19000000 2 -27.12015973 4.36044962 - 2 - 0.17605938 2 28.17737082 0.83365601 - -1.07624528 - 0.19547452 1 -0.23629360 -# -Na GTH-PBE-q9 - 3 6 - 0.23652322 2 0.29510499 -0.91388488 - 2 - 0.14356046 1 34.60149228 - 0.12993224 1 -14.27746168 -# -Mg GTH-PBE-q10 - 4 6 - 0.19275787 2 -20.57539077 3.04016732 - 2 - 0.14140682 1 41.04729209 - 0.10293187 1 -9.98562566 -# -Mg GTH-PBE-q2 - 2 - 0.57696017 1 -2.69040744 - 2 - 0.59392350 2 3.50321099 -0.71677167 - 0.92534825 - 0.70715728 1 0.83115848 -# -Al GTH-PBE-q3 - 2 1 - 0.45000000 1 -7.55476126 - 2 - 0.48743529 2 6.95993832 -1.88883584 - 2.43847659 - 0.56218949 1 1.86529857 -# -Si GTH-PBE-q4 - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 -# -P GTH-PBE-q5 - 2 3 - 0.43000000 1 -5.87594327 - 2 - 0.39637742 2 11.00886207 -3.47035607 - 4.48021042 - 0.44829838 1 3.05606416 -# -S GTH-PBE-q6 - 2 4 - 0.42000000 1 -5.98626038 - 2 - 0.36482035 2 13.14354448 -4.24183045 - 5.47617957 - 0.40948048 1 3.70089057 -# -Cl GTH-PBE-q7 - 2 5 - 0.41000000 1 -6.39208181 - 2 - 0.33953864 2 15.21898983 -4.93452321 - 6.37044208 - 0.37847416 1 4.33877527 -# -Ar GTH-PBE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31881468 2 17.25203807 -5.58548836 - 7.21083447 - 0.35337019 1 4.97421551 -# -Ca GTH-PBE-q10 - 4 6 - 0.39000000 2 -4.16707222 -1.58379781 - 3 - 0.28935572 2 20.53187635 -7.12978578 - 9.20451387 - 0.32788206 2 5.80560513 -0.42875336 - 0.50730782 - 0.67961713 1 0.05806826 -# -Ti GTH-PBE-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -Zr GTH-PBE-q12 - 4 6 2 - 0.47000000 2 7.79605677 -1.89321030 - 3 - 0.25982885 2 23.38087417 -8.57193933 - 11.06632609 - 0.28896899 2 8.59276581 -5.37735808 - 6.36257589 - 0.58124504 2 0.02781064 0.27686186 - -0.31393184 -# -################################################################################ -# -# OLYP functional -# -################################################################################ -# -H GTH-OLYP-q1 - 1 - 0.20000000 2 -4.16025705 0.71696182 - 0 -# -O GTH-OLYP-q6 - 2 4 - 0.24340006 2 -16.34721549 2.41772603 - 2 - 0.22079018 1 18.31443918 - 0.22008988 0 -# diff --git a/tests/QMMM/QS/regtest-2/butane.pdb b/tests/QMMM/QS/regtest-2/butane.pdb deleted file mode 100644 index 84e32e714b..0000000000 --- a/tests/QMMM/QS/regtest-2/butane.pdb +++ /dev/null @@ -1,15 +0,0 @@ -REMARK IDENTICAL COORDS used for PINY test -ATOM 1 CTL3 BUT A 1 0.496 -3.633 0.319 0.00 -0.27 BUT C -ATOM 2 HAL3 BUT A 1 1.524 -3.902 0.396 0.00 0.09 BUT H -ATOM 3 HAL3 BUT A 1 0.052 -3.962 -0.551 0.00 0.09 BUT H -ATOM 4 HAL3 BUT A 1 -0.071 -4.118 1.011 0.00 0.09 BUT H -ATOM 5 CTL2 BUT A 1 0.338 -2.099 0.495 0.00 -0.18 BUT C -ATOM 6 HAL2 BUT A 1 -0.556 -1.833 1.098 0.00 0.09 BUT H -ATOM 7 HAL2 BUT A 1 0.318 -1.614 -0.429 0.00 0.09 BUT H -ATOM 8 CTL2 BUT A 1 1.495 -1.584 1.361 0.00 -0.18 BUT C -ATOM 9 HAL2 BUT A 1 2.155 -2.316 1.673 0.00 0.09 BUT H -ATOM 10 HAL2 BUT A 1 0.976 -1.074 2.180 0.00 0.09 BUT H -ATOM 11 CTL3 BUT A 1 2.291 -0.530 0.620 0.00 -0.27 BUT C -ATOM 12 HAL3 BUT A 1 3.321 -0.690 0.771 0.00 0.09 BUT H -ATOM 13 HAL3 BUT A 1 1.996 0.440 0.940 0.00 0.09 BUT H -ATOM 14 HAL3 BUT A 1 2.068 -0.644 -0.402 0.00 0.09 BUT H diff --git a/tests/QMMM/QS/regtest-2/butane.pot b/tests/QMMM/QS/regtest-2/butane.pot deleted file mode 100644 index afdfc6aaf0..0000000000 --- a/tests/QMMM/QS/regtest-2/butane.pot +++ /dev/null @@ -1,44 +0,0 @@ - -BONDS -CTL2 HAL2 309.00 1.111 ! alkanes, 4/98 -CTL3 HAL3 322.00 1.111 ! alkanes, 4/98 -CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 -CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 - -ANGLES -HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98 -CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92 -CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92 -HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98 -HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 - -DIHEDRALS -CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell - -IMPROPER - -NONBONDED -HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98 -HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 -CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. -CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. - -HBOND CUTHB 0.5 - -END diff --git a/tests/QMMM/QS/regtest-2/sio2.psf b/tests/QMMM/QS/regtest-2/sio2.psf deleted file mode 100644 index 0767383b1b..0000000000 --- a/tests/QMMM/QS/regtest-2/sio2.psf +++ /dev/null @@ -1,186 +0,0 @@ -PSF - - 1 !NTITLE - Conversion from AMBER PARMTOP :: - - 164 !NATOM - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - - 0 !NBOND - - 0 !NTHETA - - 0 !NPHI - - 0 !NIMPHI - - 0 !NDON - - 0 !NACC - - 0 !NNB - - 0 !NGRP diff --git a/tests/QMMM/QS/regtest-3/2H2O.pdb b/tests/QMMM/QS/regtest-3/2H2O.pdb deleted file mode 100644 index 6dcab3fc85..0000000000 --- a/tests/QMMM/QS/regtest-3/2H2O.pdb +++ /dev/null @@ -1,8 +0,0 @@ -ATOM 1 O WAT 1 0.000 0.000 0.000 1.00 0.00 O -ATOM 2 H1 WAT 1 0.000 0.000 0.947 1.00 0.00 H -ATOM 3 H2 WAT 1 0.896 0.000 -0.317 1.00 0.00 H -TER -ATOM 4 O WAT 2 -2.114 0.000 -1.712 1.00 0.00 O -ATOM 5 H1 WAT 2 -1.449 0.000 -1.034 1.00 0.00 H -ATOM 6 H2 WAT 2 -2.975 0.000 -1.311 1.00 0.00 H -END diff --git a/tests/QMMM/QS/regtest-3/2H2O.pot b/tests/QMMM/QS/regtest-3/2H2O.pot deleted file mode 100644 index 39fee2cdb9..0000000000 --- a/tests/QMMM/QS/regtest-3/2H2O.pot +++ /dev/null @@ -1,76 +0,0 @@ -*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< -*>>>>>>> Generated on :: 20041222 165204.289 +0100 by :: teo <<<<<<< -*>>>>>>> Teddy <<<<<<< -*>>>>>>> Leap Title :: <<<<<<< -*>>>>>>> Send all comments related to the FFs conversion to <<<<<<< -*>>>>>>> teodoro.laino@gmail.com <<<<<<< - -BONDS -! -!V(bond) = Kb(b - b0)**2 -! -!Kb: kcal/mole/A**2 -!b0: A -! -!atom type Kb b0 -! -HW OW 553.000000000 0.957200000 -HW HW 553.000000000 1.513600000 - -ANGLES -! -!V(angle) = Ktheta(Theta - Theta0)**2 -! -!V(Urey-Bradley) = Kub(S - S0)**2 -! -!Ktheta: kcal/mole/rad**2 -!Theta0: degrees -!Kub: kcal/mole/A**2 (Urey-Bradley) -!S0: A -! -!atom types Ktheta Theta0 Kub S0 -! - -DIHEDRALS -! -!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) -! -!Kchi: kcal/mole -!n: multiplicity -!delta: degrees -! -!atom types Kchi n delta -! - -IMPROPER -! -!V(improper) = Kpsi(psi - psi0)**2 -! -!Kpsi: kcal/mole/rad**2 -!psi0: degrees -!note that the second column of numbers (0) is ignored -! -!atom types Kpsi psi0 -! - -NONBONDED -! -!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] -! -!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) -!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j -! -!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 -! -OW 0.000000000 0.152000000 1.768300000 -HW 0.000000000 0.000000000 0.000000000 - -END - -! -! This Section can be cutted & pasted into the Fist input file.. -! -CHARGES -OW -0.834000000 -HW 0.417000000 -END CHARGES diff --git a/tests/QMMM/QS/regtest-3/2H2O.psf b/tests/QMMM/QS/regtest-3/2H2O.psf deleted file mode 100644 index d6f3fd0872..0000000000 --- a/tests/QMMM/QS/regtest-3/2H2O.psf +++ /dev/null @@ -1,34 +0,0 @@ -PSF - - 1 !NTITLE - Conversion from AMBER PARMTOP :: - - 6 !NATOM - 1 MOL1 1 WAT O OW -0.83400 16.00000 0 - 2 MOL1 1 WAT H1 HW 0.41700 1.00800 0 - 3 MOL1 1 WAT H2 HW 0.41700 1.00800 0 - 4 MOL2 2 WAT O OW -0.83400 16.00000 0 - 5 MOL2 2 WAT H1 HW 0.41700 1.00800 0 - 6 MOL2 2 WAT H2 HW 0.41700 1.00800 0 - - 6 !NBOND - 3 1 2 1 2 3 6 4 - 5 4 5 6 - - 0 !NTHETA - - - 0 !NPHI - - - 0 !NIMPHI - - - 0 !NDON - - 0 !NACC - - 0 !NNB - - 0 !NGRP - diff --git a/tests/QMMM/QS/regtest-3/BASIS_SET b/tests/QMMM/QS/regtest-3/BASIS_SET deleted file mode 100644 index 77e30dfa42..0000000000 --- a/tests/QMMM/QS/regtest-3/BASIS_SET +++ /dev/null @@ -1,3992 +0,0 @@ -# these basis sets are only intended for testing and finding bugs, they do *not* make any sense for other calculations - -# -H DZ-ANO - 2 - 1 0 0 8 3 - 188.6144500000 0.0009639000 -0.0013119000 0.0024224000 - 28.2765960000 0.0074920000 -0.0103451000 0.0203382000 - 6.4248300000 0.0375954000 -0.0504953000 0.0896394000 - 1.8150410000 0.1433950000 -0.2073855000 0.4422907000 - 0.5910630000 0.3486363000 -0.4350885000 0.5757144000 - 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000 - 0.0798910000 0.1651066000 0.3225260000 -0.6721538000 - 0.0279620000 0.0210229000 0.7072754000 1.1417685000 - 2 1 1 4 2 - 2.3050000000 0.1127902000 -0.2108688000 - 0.8067500000 0.4185075000 -0.5943796000 - 0.2823620000 0.4700077000 0.0896889000 - 0.0988270000 0.1826260000 0.8611634000 -# -O DZ-ANO - 3 - 1 0 0 14 4 - 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000 - 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000 - 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000 - 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000 - 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000 - 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000 - 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000 - 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000 - 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000 - 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000 - 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000 - 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000 - 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000 - 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000 - 2 1 1 9 3 - 200.0000000000 0.0008933000 -0.0008384000 0.0012618000 - 46.5333670000 0.0073690000 -0.0068491000 0.0111628000 - 14.6218090000 0.0349392000 -0.0328505000 0.0518316000 - 5.3130640000 0.1152985000 -0.1100060000 0.1978845000 - 2.1025250000 0.2583231000 -0.3135263000 0.5707652000 - 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000 - 0.3375970000 0.3238789000 0.2217243000 -0.8982077000 - 0.1288920000 0.1467989000 0.5622616000 0.2666643000 - 0.0451120000 0.0336127000 0.3013251000 0.6258994000 - 3 2 2 4 2 - 3.7500000000 0.1284934000 -0.2182055000 - 1.3125000000 0.5211884000 -0.4817695000 - 0.4593750000 0.4345784000 0.1357595000 - 0.1607810000 0.1457409000 0.8297734000 -# -Si DZ-ANO - 4 - 1 0 0 17 5 - 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800 - 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500 - 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200 - 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800 - 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200 - 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300 - 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000 - 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000 - 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100 - 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100 - 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000 - 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000 - 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000 - 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000 - 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000 - 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600 - 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000 - 2 1 1 12 4 - 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000 - 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000 - 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000 - 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000 - 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000 - 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000 - 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000 - 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800 - 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000 - 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000 - 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000 - 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000 - 3 2 2 5 2 - 2.0105333000 0.0222105100 -0.0019527000 - 0.7910981000 0.1035698000 0.1535609200 - 0.3112787000 0.5081316400 0.4895933200 - 0.1224809000 0.3511753500 0.1138756000 - 0.0489924000 0.2507112700 -0.9848990000 - 4 3 3 2 1 - 0.8000000000 0.7000000000 - 0.3000000000 0.4000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations -# -# Segmented contraction -# -################################################################################ -# -H (41) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 -# -H (41/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He (51) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 -# -He (51/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li (6111/311) DZVP-ALLELECTRON DZVP-ALL - 7 - 1 0 0 6 1 - 605.7054000000 0.0022800000 - 90.8609100000 0.0174600000 - 20.6312700000 0.0834000000 - 5.7384460000 0.2607400000 - 1.7515260000 0.4726300000 - 0.5463901000 0.3090700000 - 2 0 0 1 1 - 0.8427234000 1.0000000000 - 3 0 0 1 1 - 0.0674483300 1.0000000000 - 4 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 3 1 - 2.7700000000 0.0119900000 - 0.6300000000 0.0543800000 - 0.1850000000 0.1724600000 - 3 1 1 1 1 - 0.0544000000 1.0000000000 - 4 1 1 1 1 - 0.0160000000 1.0000000000 -# -Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 5 - 1 0 0 6 1 - 605.7054000000 -0.0022870220 - 90.8609100000 -0.0174528000 - 20.6312700000 -0.0836970200 - 5.7384460000 -0.2597485000 - 1.7515260000 -0.4794613000 - 0.5463901000 -0.3233006000 - 2 0 0 2 1 - 0.8427234000 0.0748609200 - 0.0674483300 -0.6546490000 - 3 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 1 1 - 0.0773000000 1.0000000000 - 3 2 2 1 1 - 0.1220000000 1.0000000000 -# -Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL - 5 - 1 0 0 6 1 - 1203.4140000000 0.0020504250 - 180.2457000000 0.0157077700 - 40.8000500000 0.0768315300 - 11.3365400000 0.2480252000 - 3.5034830000 0.4798452000 - 1.1091220000 0.3371459000 - 2 0 0 2 1 - 1.9593420000 -0.0750455400 - 0.1652013000 0.5813557000 - 3 0 0 1 1 - 0.0552207800 1.0000000000 - 2 1 1 1 1 - 0.1500000000 1.0000000000 - 3 2 2 1 1 - 0.2500000000 1.0000000000 -# -B (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 1915.1670000000 -0.0020395200 - 287.1831000000 -0.0155965800 - 65.1571700000 -0.0762442400 - 18.1958300000 -0.2479244000 - 5.7015380000 -0.4790823000 - 1.8438370000 -0.3352953000 - 2 0 0 2 1 - 3.4914300000 0.0774223700 - 0.3050560000 -0.5741239000 - 3 0 0 1 1 - 0.0964865000 1.0000000000 - 2 1 1 4 1 - 11.6874200000 0.0150861200 - 2.6307750000 0.0888157000 - 0.7442269000 0.2903682000 - 0.2304761000 0.4994433000 - 3 1 1 1 1 - 0.0699380500 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 2808.0640000000 0.0020178300 - 421.1383000000 0.0154332000 - 95.5866200000 0.0755815500 - 26.7390000000 0.2478282000 - 8.4328270000 0.4793725000 - 2.7605820000 0.3338344000 - 2 0 0 2 1 - 5.4470040000 -0.0778407700 - 0.4792422000 0.5689560000 - 3 0 0 1 1 - 0.1461565000 1.0000000000 - 2 1 1 4 1 - 18.1308500000 0.0158547300 - 4.0998830000 0.0956827700 - 1.1858370000 0.3049119000 - 0.3685974000 0.4935017000 - 3 1 1 1 1 - 0.1097200000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 3845.4150000000 0.0020186080 - 577.5332000000 0.0154077600 - 131.3198000000 0.0753714000 - 36.8237800000 0.2482122000 - 11.6701200000 0.4798274000 - 3.8542600000 0.3318012000 - 2 0 0 2 1 - 7.8295610000 -0.0776668700 - 0.6877351000 0.5654598000 - 3 0 0 1 1 - 0.2040388000 1.0000000000 - 2 1 1 4 1 - 26.8098400000 0.0154663100 - 6.0681540000 0.0964396800 - 1.7676260000 0.3083610000 - 0.5466728000 0.4911597000 - 3 1 1 1 1 - 0.1587289000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 5222.9020000000 -0.0019363720 - 782.5399000000 -0.0148506700 - 177.2674000000 -0.0733187000 - 49.5166900000 -0.2451162000 - 15.6664400000 -0.4802847000 - 5.1793600000 -0.3359427000 - 2 0 0 2 1 - 10.6014400000 0.0788058200 - 0.9423171000 -0.5676952000 - 3 0 0 1 1 - 0.2774746000 1.0000000000 - 2 1 1 4 1 - 33.4241300000 0.0175603300 - 7.6221710000 0.1076300000 - 2.2382090000 0.3235255000 - 0.6867300000 0.4832229000 - 3 1 1 1 1 - 0.1938135000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 6384.7140000000 -0.0020301590 - 958.8865000000 -0.0154981000 - 218.1901000000 -0.0757786900 - 61.3647300000 -0.2502724000 - 19.6029000000 -0.4801086000 - 6.5648830000 -0.3271614000 - 2 0 0 2 1 - 13.8106900000 0.0790706600 - 1.2298670000 -0.5681216000 - 3 0 0 1 1 - 0.3584713000 1.0000000000 - 2 1 1 4 1 - 42.4699100000 0.0183170400 - 9.7138810000 0.1124513000 - 2.8640390000 0.3297771000 - 0.8746054000 0.4799772000 - 3 1 1 1 1 - 0.2425071000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 7883.8260000000 0.0020374790 - 1184.4060000000 0.0155468100 - 269.6731000000 0.0759637700 - 75.9416500000 0.2511027000 - 24.3210900000 0.4804765000 - 8.1832560000 0.3251142000 - 2 0 0 2 1 - 17.4495200000 -0.0790099700 - 1.5516320000 0.5676274000 - 3 0 0 1 1 - 0.4476986000 1.0000000000 - 2 1 1 4 1 - 52.9038100000 0.0187910600 - 12.1233600000 0.1157605000 - 3.5859220000 0.3342627000 - 1.0921630000 0.4778038000 - 3 1 1 1 1 - 0.2994419000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019500000 - 1487.4550000000 0.0148800000 - 337.9539000000 0.0732600000 - 94.9139500000 0.2450700000 - 30.3415000000 0.4787800000 - 10.1908400000 0.3327300000 - 2 0 0 3 1 - 21.2296500000 -0.0917500000 - 1.9804180000 0.5721000000 - 0.6188824000 0.4550100000 - 3 0 0 2 1 - 0.6991738000 -0.1150200000 - 0.0618270500 0.6934500000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 5 1 - 73.0853100000 -0.0165900000 - 16.8645600000 -0.1059900000 - 5.0553910000 -0.3220200000 - 1.5920210000 -0.4903600000 - 0.4702690000 -0.3121800000 - 3 1 1 2 1 - 0.1700000000 0.0412900000 - 0.0647000000 0.4041200000 - 4 1 1 1 1 - 0.0170000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019504590 - 1487.4550000000 0.0149171200 - 337.9539000000 0.0734165800 - 94.9139500000 0.2456910000 - 30.3415000000 0.4795611000 - 10.1908400000 0.3337213000 - 2 0 0 3 1 - 21.2296500000 0.0823028800 - 1.9804180000 -0.5608480000 - 0.6188824000 -0.5224378000 - 3 0 0 2 1 - 0.6991738000 0.0920975500 - 0.0618270500 -0.6708252000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 4 1 - 73.0853100000 0.0167176300 - 16.8645600000 0.1065395000 - 5.0553910000 0.3242217000 - 1.5920210000 0.4891362000 - 3 1 1 1 1 - 0.4702690000 1.0000000000 - 4 1 1 1 1 - 0.0647000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 12436.6700000000 -0.0018333240 - 1862.2230000000 -0.0140828100 - 421.3745000000 -0.0700956200 - 117.6930000000 -0.2387718000 - 37.4314500000 -0.4787377000 - 12.5054900000 -0.3447773000 - 2 0 0 3 1 - 25.4514000000 0.0852139700 - 2.4528770000 -0.5646916000 - 0.8051333000 -0.5157275000 - 3 0 0 2 1 - 1.0820080000 -0.1113334000 - 0.1083340000 0.6481452000 - 4 0 0 1 1 - 0.0399073500 1.0000000000 - 2 1 1 4 1 - 92.4632200000 0.0162715700 - 21.5017700000 0.1045630000 - 6.5374420000 0.3224328000 - 2.1180810000 0.4940399000 - 3 1 1 1 1 - 0.6583148000 1.0000000000 - 4 1 1 1 1 - 0.1061000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 14724.4500000000 0.0018181970 - 2205.4630000000 0.0139580500 - 499.3021000000 0.0695009200 - 139.5901000000 0.2371061000 - 44.4922800000 0.4776104000 - 14.9056900000 0.3476339000 - 2 0 0 3 1 - 30.0750700000 -0.0878851200 - 2.9838330000 0.5677370000 - 1.0209900000 0.5105008000 - 3 0 0 2 1 - 1.4927790000 0.1341424000 - 0.1692291000 -0.6656758000 - 4 0 0 1 1 - 0.0617449100 1.0000000000 - 2 1 1 5 1 - 127.9161000000 0.0133024200 - 29.7767800000 0.0896709600 - 9.0917390000 0.2981308000 - 3.0009870000 0.4962628000 - 0.9695584000 0.3301450000 - 3 1 1 2 1 - 0.3756001000 0.2050982000 - 0.1250989000 0.5518101000 - 4 1 1 1 1 - 0.0417398100 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 17268.5800000000 -0.0017973950 - 2586.6510000000 -0.0137970400 - 585.6364000000 -0.0687807200 - 163.7736000000 -0.2352508000 - 52.2670300000 -0.4766194000 - 17.5416800000 -0.3507726000 - 2 0 0 3 1 - 35.1241400000 0.0902137000 - 3.5654230000 -0.5722548000 - 1.2591470000 -0.5045537000 - 3 0 0 2 1 - 1.9470140000 -0.1508352000 - 0.2367573000 0.6745594000 - 4 0 0 1 1 - 0.0858966400 1.0000000000 - 2 1 1 5 1 - 159.6817000000 -0.0123932000 - 37.2581700000 -0.0850800400 - 11.4382500000 -0.2905513000 - 3.8278340000 -0.4985588000 - 1.2679000000 -0.3325624000 - 3 1 1 2 1 - 0.5344095000 -0.2264369000 - 0.1829031000 -0.5553035000 - 4 1 1 1 1 - 0.0617872600 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 20024.9400000000 -0.0017787230 - 2999.4410000000 -0.0136540700 - 679.0868000000 -0.0681441600 - 189.9439000000 -0.2336137000 - 60.6834800000 -0.4757401000 - 20.3982300000 -0.3535470000 - 2 0 0 3 1 - 40.5941600000 -0.0922427200 - 4.1972190000 0.5774677000 - 1.5192950000 0.4983773000 - 3 0 0 2 1 - 2.4458590000 0.1631695000 - 0.3116159000 -0.6787174000 - 4 0 0 1 1 - 0.1120101000 1.0000000000 - 2 1 1 5 1 - 195.3994000000 -0.0116298200 - 45.6667500000 -0.0811413200 - 14.0730700000 -0.2837707000 - 4.7572430000 -0.5004074000 - 1.6035060000 -0.3357758000 - 3 1 1 2 1 - 0.7039432000 -0.2471697000 - 0.2451145000 -0.5552025000 - 4 1 1 1 1 - 0.0831324000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 23050.0700000000 -0.0017566500 - 3451.8660000000 -0.0134893800 - 781.2787000000 -0.0674324900 - 218.4765000000 -0.2318604000 - 69.8326300000 -0.4749416000 - 23.4948000000 -0.3564992000 - 2 0 0 3 1 - 46.4823800000 -0.0940421700 - 4.8807490000 0.5828881000 - 1.8014760000 0.4923262000 - 3 0 0 2 1 - 2.9778040000 0.1731553000 - 0.3942510000 -0.6854363000 - 4 0 0 1 1 - 0.1417028000 1.0000000000 - 2 1 1 5 1 - 231.3313000000 0.0112789100 - 54.1461600000 0.0794256900 - 16.7576200000 0.2808799000 - 5.7193200000 0.5020190000 - 1.9560350000 0.3344146000 - 3 1 1 2 1 - 0.8955913000 0.2646811000 - 0.3094227000 0.5496127000 - 4 1 1 1 1 - 0.1021157000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 26351.4600000000 0.0017324290 - 3945.0570000000 0.0133109400 - 892.4384000000 0.0666748300 - 249.4174000000 0.2300506000 - 79.7215700000 0.4742307000 - 26.8311400000 0.3595240000 - 2 0 0 3 1 - 52.7853000000 -0.0956295900 - 5.6156430000 0.5880840000 - 2.1059080000 0.4866982000 - 3 0 0 2 1 - 3.5586150000 0.1806891000 - 0.4847981000 -0.6884829000 - 4 0 0 1 1 - 0.1733310000 1.0000000000 - 2 1 1 5 1 - 271.0782000000 -0.0109256700 - 63.5472100000 -0.0775909100 - 19.7371100000 -0.2775159000 - 6.7889940000 -0.5031933000 - 2.3480300000 -0.3348426000 - 3 1 1 2 1 - 1.1066860000 -0.2765381000 - 0.3829680000 -0.5466768000 - 4 1 1 1 1 - 0.1251133000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 29505.7700000000 -0.0017375040 - 4419.2160000000 -0.0133380900 - 1000.5770000000 -0.0667249100 - 280.0380000000 -0.2298887000 - 89.7120800000 -0.4735744000 - 30.2798800000 -0.3599160000 - 2 0 0 3 1 - 59.5144000000 0.0970257400 - 6.3997780000 -0.5933987000 - 2.4314710000 -0.4810804000 - 3 0 0 2 1 - 4.1875360000 -0.1864000000 - 0.5832562000 0.6895689000 - 4 0 0 1 1 - 0.2071081000 1.0000000000 - 2 1 1 5 1 - 313.0218000000 0.0106753000 - 73.4872300000 0.0763095300 - 22.8979900000 0.2751271000 - 7.9322150000 0.5040719000 - 2.7702700000 0.3346271000 - 3 1 1 2 1 - 1.3318950000 0.2877000000 - 0.4618615000 0.5447527000 - 4 1 1 1 1 - 0.1502194000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 33078.6500000000 0.0017266760 - 4954.9020000000 0.0132514200 - 1122.1310000000 0.0663142300 - 314.2081000000 0.2286724000 - 100.7763000000 0.4726698000 - 34.0613500000 0.3621416000 - 2 0 0 3 1 - 66.6029300000 -0.0984506600 - 7.2644560000 0.5941619000 - 2.8036790000 0.4799139000 - 3 0 0 3 1 - 4.8324390000 0.1972709000 - 0.7058188000 -0.6956473000 - 0.2697520000 -0.4228781000 - 4 0 0 2 1 - 0.3533535000 -0.1246783000 - 0.0420916300 0.7383633000 - 5 0 0 1 1 - 0.0174484800 1.0000000000 - 2 1 1 5 1 - 367.5115000000 -0.0100333200 - 86.2608600000 -0.0727348400 - 26.8979700000 -0.2679043000 - 9.3541250000 -0.5038367000 - 3.2920580000 -0.3426224000 - 3 1 1 2 1 - 1.6209190000 -0.2952722000 - 0.5872493000 -0.5563566000 - 4 1 1 1 1 - 0.2046941000 1.0000000000 - 5 1 1 1 1 - 0.0408000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 -0.0016562160 - 12027.3400000000 -0.0127092500 - 2724.2580000000 -0.0638517700 - 763.5617000000 -0.2221154000 - 246.0646000000 -0.4686049000 - 83.8683600000 -0.3733793000 - 2 0 0 3 1 - 161.7973000000 0.1066759000 - 18.7253700000 -0.6245943000 - 7.6364160000 -0.4496724000 - 3 0 0 3 1 - 14.1508300000 -0.2198077000 - 2.2528310000 0.7108760000 - 0.8644886000 0.4206572000 - 4 0 0 2 1 - 1.2230960000 0.1303169000 - 0.1429771000 -0.5708601000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089143100 - 236.6253000000 0.0669704300 - 74.8923200000 0.2584147000 - 26.9312500000 0.5070620000 - 9.9267760000 0.3407511000 - 3 1 1 3 1 - 5.3446650000 0.3313745000 - 2.0247480000 0.5459871000 - 0.7366331000 0.2494767000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 -0.0668891400 - 8.6058710000 -0.2907401000 - 2.6093410000 -0.4984195000 - 0.6852135000 -0.4697251000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 2 1 - 1.2230960000 -0.0785900000 - 0.1429771000 0.5949100000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 3 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 0.7366331000 0.2609100000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 0.6852135000 0.4480200000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL - 13 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 1 1 - 1.2230960000 1.0000000000 - 5 0 0 1 1 - 0.1429771000 1.0000000000 - 6 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 2 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 4 1 1 1 1 - 0.7366331000 1.0000000000 - 5 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 3 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 4 2 2 1 1 - 0.6852135000 1.0000000000 - 5 2 2 1 1 - 0.1100000000 1.0000000000 -# -Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 82904.2200000000 -0.0017313190 - 12444.2300000000 -0.0132328300 - 2829.8530000000 -0.0658900700 - 797.8929000000 -0.2261988000 - 259.0647000000 -0.4683912000 - 89.0795100000 -0.3669156000 - 2 0 0 3 1 - 173.6817000000 -0.1071624000 - 20.1665000000 0.6264982000 - 8.2470820000 0.4478206000 - 3 0 0 3 1 - 15.3165800000 -0.2212375000 - 2.4557490000 0.7091911000 - 0.9548777000 0.4224147000 - 4 0 0 2 1 - 1.4100030000 -0.1404652000 - 0.1693441000 0.6012745000 - 5 0 0 1 1 - 0.0592210000 1.0000000000 - 2 1 1 5 1 - 1085.1780000000 0.0088260260 - 256.1809000000 0.0664454900 - 81.1402500000 0.2574246000 - 29.2225200000 0.5071455000 - 10.7937000000 0.3414356000 - 3 1 1 3 1 - 5.8412900000 0.3312126000 - 2.2263660000 0.5463760000 - 0.8211640000 0.2468144000 - 4 1 1 1 1 - 0.1690000000 1.0000000000 - 3 2 2 4 1 - 38.0934700000 -0.0606966400 - 10.4237600000 -0.2760500000 - 3.2532520000 -0.4982638000 - 0.9097528000 -0.4689898000 - 4 2 2 1 1 - 0.1720000000 1.0000000000 -# -Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL - 11 - 1 0 0 6 1 - 115354.1000000000 0.0016893780 - 17308.3900000000 0.0129218500 - 3932.8540000000 0.0645566100 - 1107.7720000000 0.2228721000 - 359.6334000000 0.4668337000 - 123.6999000000 0.3726870000 - 2 0 0 3 1 - 239.1218000000 0.1093640000 - 28.2681300000 -0.6294377000 - 11.7505700000 -0.4449871000 - 3 0 0 3 1 - 21.8299600000 0.2318734000 - 3.6088260000 -0.7272457000 - 1.5164870000 -0.4055866000 - 4 0 0 2 1 - 2.5209370000 0.2202626000 - 0.4093415000 -0.7163121000 - 5 0 0 1 1 - 0.1530953000 1.0000000000 - 2 1 1 5 1 - 1580.3740000000 0.0081757200 - 373.0976000000 0.0625525000 - 118.3523000000 0.2484745000 - 42.8589600000 0.5054137000 - 15.9778700000 0.3523443000 - 3 1 1 3 1 - 8.7533270000 0.3283504000 - 3.5160330000 0.5437991000 - 1.4307380000 0.2357859000 - 4 1 1 2 1 - 0.7091507000 -0.3244162000 - 0.2656835000 -0.5395416000 - 5 1 1 1 1 - 0.0943995000 1.0000000000 - 3 2 2 4 1 - 61.5144200000 0.0595776800 - 17.1619800000 0.2843781000 - 5.5384710000 0.5281856000 - 1.6848170000 0.4047724000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-PADE - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000 -# -Be DZV-ALL-PADE - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000 -# -B DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000 - 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000 - 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000 - 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000 - 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000 - 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000 - 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000 - 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -# NEW -# -################################################################################ -# -H DZV-ALL-PADE-NEW - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE-NEW - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE-NEW - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE-NEW - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE-NEW - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE-NEW - 1 - 1 0 1 9 3 2 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000 -# -Be DZV-ALL-PADE-NEW - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE-NEW - 1 - 1 0 1 9 3 2 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000 -# -B DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-ALL-PADE-NEW-CONFINED - 2 - 1 0 1 9 3 2 - 4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000 - 743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000 - 176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000 - 51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000 - 16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000 - 5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000 - 1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000 - 0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000 - 0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 - 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10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 - 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3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-ALL-PADE-NEW-CONFINED - 2 - 1 0 1 12 4 3 - 34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000 - 145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000 - 52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000 - 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2 - 1 0 1 12 4 3 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 - 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622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H TZV-ALL-PADE - 1 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 -# -H TZVP-ALL-PADE - 2 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He TZV-ALL-PADE - 1 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 -# -He TZVP-ALL-PADE - 2 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -B TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Al TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-BLYP - 1 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 -# -H DZVP-ALL-BLYP - 2 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -O TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000 - 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000 - 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000 - 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000 - 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000 - 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000 - 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000 - 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000 - 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -################################################################################ -# -# 6-31G* basis sets for allelectron calculations -# -################################################################################ -# -H 6-31G* - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 - 2.8253943650 0.2347269535 - 0.6401216923 0.8137573262 - 2 0 0 1 1 - 0.1612777588 1.0000000000 -# -He 6-31G* - 2 - 1 0 0 3 1 - 38.4216340000 0.0237660000 - 5.7780300000 0.1546790000 - 1.2417740000 0.4696300000 - 2 0 0 1 1 - 0.2979640000 1.0000000000 -# -Li 6-31G* - 4 - 1 0 0 6 1 - 642.4189150000 0.0021426078 - 96.7985153000 0.0162088715 - 22.0911212000 0.0773155725 - 6.2010702500 0.2457860520 - 1.9351176800 0.4701890040 - 0.6367357890 0.3454708450 - 2 0 1 3 1 1 - 2.3249184080 -0.0350917459 0.0089415080 - 0.6324303556 -0.1912328440 0.1410094640 - 0.0790534347 1.0839878000 0.9453636950 - 3 0 1 1 1 1 - 0.0359619718 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2000000000 1.0000000000 -# -Be 6-31G* - 4 - 1 0 0 6 1 - 1264.5856900000 0.0019447576 - 189.9368060000 0.0148350520 - 43.1590890000 0.0720905463 - 12.0986627000 0.2371541500 - 3.8063232200 0.4691986520 - 1.2728903000 0.3565202280 - 2 0 1 3 1 1 - 3.1964630980 -0.1126487290 0.0559801998 - 0.7478133038 -0.2295064090 0.2615506110 - 0.2199663302 1.1869167700 0.7939723390 - 3 0 1 1 1 1 - 0.0823099007 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -B 6-31G* - 4 - 1 0 0 6 1 - 2068.8822500000 0.0018662746 - 310.6495700000 0.0142514817 - 70.6830330000 0.0695516185 - 19.8610803000 0.2325729330 - 6.2993048400 0.4670787120 - 2.1270269700 0.3634314400 - 2 0 1 3 1 1 - 4.7279710710 -0.1303937970 0.0745975799 - 1.1903377360 -0.1307889510 0.3078466770 - 0.3594116829 1.1309444800 0.7434568340 - 3 0 1 1 1 1 - 0.1267512469 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C 6-31G* - 4 - 1 0 0 6 1 - 3047.5248800000 0.0018347371 - 457.3695180000 0.0140373228 - 103.9486850000 0.0688426222 - 29.2101553000 0.2321844430 - 9.2866629600 0.4679413480 - 3.1639269600 0.3623119850 - 2 0 1 3 1 1 - 7.8682723500 -0.1193324200 0.0689990666 - 1.8812885400 -0.1608541520 0.3164239610 - 0.5442492580 1.1434564400 0.7443082910 - 3 0 1 1 1 1 - 0.1687144782 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -N 6-31G* - 4 - 1 0 0 6 1 - 4173.5114600000 0.0018347722 - 627.4579110000 0.0139946270 - 142.9020930000 0.0685865518 - 40.2343293000 0.2322408730 - 12.8202129000 0.4690699480 - 4.3904370100 0.3604551990 - 2 0 1 3 1 1 - 11.6263618600 -0.1149611820 0.0675797439 - 2.7162798070 -0.1691174790 0.3239072960 - 0.7722183966 1.1458519500 0.7408951400 - 3 0 1 1 1 1 - 0.2120314975 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O 6-31G* - 4 - 1 0 0 6 1 - 5484.6716600000 0.0018310744 - 825.2349460000 0.0139501722 - 188.0469580000 0.0684450781 - 52.9645000000 0.2327143360 - 16.8975704000 0.4701928980 - 5.7996353400 0.3585208530 - 2 0 1 3 1 1 - 15.5396162500 -0.1107775490 0.0708742682 - 3.5999335860 -0.1480262620 0.3397528390 - 1.0137617500 1.1307670100 0.7271585770 - 3 0 1 1 1 1 - 0.2700058226 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F 6-31G* - 4 - 1 0 0 6 1 - 7001.7130900000 0.0018196169 - 1051.3660900000 0.0139160796 - 239.2856900000 0.0684053245 - 67.3974453000 0.2331857600 - 21.5199573000 0.4712674390 - 7.4031013000 0.3566185460 - 2 0 1 3 1 1 - 20.8479528000 -0.1085069750 0.0716287243 - 4.8083083400 -0.1464516580 0.3459121030 - 1.3440698600 1.1286885800 0.7224699570 - 3 0 1 1 1 1 - 0.3581513930 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Ne 6-31G* - 4 - 1 0 0 6 1 - 8425.8515300000 0.0018843480 - 1268.5194000000 0.0143368994 - 289.6214140000 0.0701096233 - 81.8590040000 0.2373732660 - 26.2515079000 0.4730071260 - 9.0947205100 0.3484012410 - 2 0 1 3 1 1 - 26.5321310000 -0.1071182870 0.0719095885 - 6.1017550100 -0.1461638210 0.3495133720 - 1.6962715300 1.1277735000 0.7199405120 - 3 0 1 1 1 1 - 0.4458187000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Na 6-31G* - 5 - 1 0 0 6 1 - 9993.2000000000 0.0019376600 - 1499.8900000000 0.0148070000 - 341.9510000000 0.0727055000 - 94.6796000000 0.2526290000 - 29.7345000000 0.4932420000 - 10.0063000000 0.3131690000 - 2 0 1 6 1 1 - 150.9630000000 -0.0035420800 0.0050016600 - 35.5878000000 -0.0439588000 0.0355109000 - 11.1683000000 -0.1097520000 0.1428250000 - 3.9020100000 0.1873980000 0.3386200000 - 1.3817700000 0.6466990000 0.4515790000 - 0.4663820000 0.3060580000 0.2732710000 - 3 0 1 3 1 1 - 0.4979660000 -0.2485030000 -0.0230225000 - 0.0843529000 -0.1317040000 0.9503590000 - 0.0666350000 1.2335200000 0.0598579000 - 4 0 1 1 1 1 - 0.0259544000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Mg 6-31G* - 5 - 1 0 0 6 1 - 11722.8000000000 0.0019778300 - 1759.9300000000 0.0151140000 - 400.8460000000 0.0739108000 - 112.8070000000 0.2491910000 - 35.9997000000 0.4879280000 - 12.1828000000 0.3196620000 - 2 0 1 6 1 1 - 189.1800000000 -0.0032371700 0.0049281300 - 45.2119000000 -0.0410079000 0.0349888000 - 14.3563000000 -0.1126000000 0.1407250000 - 5.1388600000 0.1486330000 0.3336420000 - 1.9065200000 0.6164970000 0.4449400000 - 0.7058870000 0.3648290000 0.2692540000 - 3 0 1 3 1 1 - 0.9293400000 -0.2122900000 -0.0224192000 - 0.2690350000 -0.1079850000 0.1922710000 - 0.1173790000 1.1758400000 0.8461810000 - 4 0 1 1 1 1 - 0.0421061000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Al 6-31G* - 5 - 1 0 0 6 1 - 13983.1000000000 0.0019426700 - 2098.7500000000 0.0148599000 - 477.7050000000 0.0728494000 - 134.3600000000 0.2468300000 - 42.8709000000 0.4872580000 - 14.5189000000 0.3234960000 - 2 0 1 6 1 1 - 239.6680000000 -0.0029261900 0.0046028500 - 57.4419000000 -0.0374083000 0.0331990000 - 18.2859000000 -0.1144870000 0.1362820000 - 6.5991400000 0.1156350000 0.3304760000 - 2.4904900000 0.6125950000 0.4491460000 - 0.9445450000 0.3937990000 0.2657040000 - 3 0 1 3 1 1 - 1.2779000000 -0.2276060000 -0.0175126000 - 0.3975900000 0.0014458300 0.2445330000 - 0.1600950000 1.0927900000 0.8049340000 - 4 0 1 1 1 1 - 0.0556577000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3250000000 1.0000000000 -# -Si 6-31G* - 5 - 1 0 0 6 1 - 16115.9000000000 0.0019594800 - 2425.5800000000 0.0149288000 - 553.8670000000 0.0728478000 - 156.3400000000 0.2461300000 - 50.0683000000 0.4859140000 - 17.0178000000 0.3250020000 - 2 0 1 6 1 1 - 292.7180000000 -0.0027809400 0.0044382600 - 69.8731000000 -0.0357146000 0.0326679000 - 22.3363000000 -0.1149850000 0.1347210000 - 8.1503900000 0.0935634000 0.3286780000 - 3.1345800000 0.6030170000 0.4496400000 - 1.2254300000 0.4189590000 0.2613720000 - 3 0 1 3 1 1 - 1.7273800000 -0.2446300000 -0.0177951000 - 0.5729220000 0.0043157200 0.2535390000 - 0.2221920000 1.0981800000 0.8006690000 - 4 0 1 1 1 1 - 0.0778369000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P 6-31G* - 5 - 1 0 0 6 1 - 19413.3000000000 0.0018516000 - 2909.4200000000 0.0142062000 - 661.3640000000 0.0699995000 - 185.7590000000 0.2400790000 - 59.1943000000 0.4847620000 - 20.0310000000 0.3352000000 - 2 0 1 6 1 1 - 339.4780000000 -0.0027821700 0.0045646200 - 81.0101000000 -0.0360499000 0.0336936000 - 25.8780000000 -0.1166310000 0.1397550000 - 9.4522100000 0.0968328000 0.3393620000 - 3.6656600000 0.6144180000 0.4509210000 - 1.4674600000 0.4037980000 0.2385860000 - 3 0 1 3 1 1 - 2.1562300000 -0.2529230000 -0.0177653000 - 0.7489970000 0.0328517000 0.2740580000 - 0.2831450000 1.0812500000 0.7854210000 - 4 0 1 1 1 1 - 0.0998317000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S 6-31G* - 5 - 1 0 0 6 1 - 21917.1000000000 0.0018692400 - 3301.4900000000 0.0142303000 - 754.1460000000 0.0696962000 - 212.7110000000 0.2384870000 - 67.9896000000 0.4833070000 - 23.0515000000 0.3380740000 - 2 0 1 6 1 1 - 423.7350000000 -0.0023767700 0.0040610100 - 100.7100000000 -0.0316930000 0.0306813000 - 32.1599000000 -0.1133170000 0.1304520000 - 11.8079000000 0.0560900000 0.3272050000 - 4.6311000000 0.5922550000 0.4528510000 - 1.8702500000 0.4550060000 0.2560420000 - 3 0 1 3 1 1 - 2.6158400000 -0.2503740000 -0.0145105000 - 0.9221670000 0.0669570000 0.3102630000 - 0.3412870000 1.0545100000 0.7544830000 - 4 0 1 1 1 1 - 0.1171670000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl 6-31G* - 5 - 1 0 0 6 1 - 25180.1000000000 0.0018329600 - 3780.3500000000 0.0140342000 - 860.4740000000 0.0690974000 - 242.1450000000 0.2374520000 - 77.3349000000 0.4830340000 - 26.2470000000 0.3398560000 - 2 0 1 6 1 1 - 491.7650000000 -0.0022973900 0.0039894000 - 116.9840000000 -0.0307137000 0.0303177000 - 37.4153000000 -0.1125280000 0.1298800000 - 13.7834000000 0.0450163000 0.3279510000 - 5.4521500000 0.5893530000 0.4535270000 - 2.2258800000 0.4652060000 0.2521540000 - 3 0 1 3 1 1 - 3.1864900000 -0.2518270000 -0.0142993000 - 1.1442700000 0.0615890000 0.3235720000 - 0.4203770000 1.0601800000 0.7435070000 - 4 0 1 1 1 1 - 0.1426570000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar 6-31G* - 5 - 1 0 0 6 1 - 28348.3000000000 0.0018252600 - 4257.6200000000 0.0139686000 - 969.8570000000 0.0687073000 - 273.2630000000 0.2362040000 - 87.3695000000 0.4822140000 - 29.6867000000 0.3420430000 - 2 0 1 6 1 1 - 575.8910000000 -0.0021597200 0.0038066500 - 136.8160000000 -0.0290775000 0.0292305000 - 43.8098000000 -0.1108270000 0.1264670000 - 16.2094000000 0.0276999000 0.3235100000 - 6.4608400000 0.5776130000 0.4548960000 - 2.6511400000 0.4886880000 0.2566300000 - 3 0 1 3 1 1 - 3.8602800000 -0.2555920000 -0.0159197000 - 1.4137300000 0.0378066000 0.3246460000 - 0.5166460000 1.0805600000 0.7439900000 - 4 0 1 1 1 1 - 0.1738880000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H SZV-GTH-PADE - 1 - 1 0 0 4 1 - 8.3744350009 -0.0238943732 - 1.8058681460 -0.1397943259 - 0.4852531032 -0.2530970874 - 0.1658235797 -0.6955307423 -# -H DZV-GTH-PADE - 1 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 -# -H DZV-GTH-PADE-CONFINED - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 -# -H DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-PADE-CONFINED - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-PADE - 1 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 -# -He DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-PADE - 1 - 1 0 0 6 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 -# -Li DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-PADE - 1 - 1 0 0 6 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 -# -Be DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000 - 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000 - 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000 - 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 4.3362505404 0.1490793580 -0.0878122158 - 1.2881820646 -0.0292634544 -0.2775568334 - 0.4037764944 -0.6882043984 -0.4712287175 - 0.1187878168 -0.3964423560 -0.4058040746 -# -C DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000 - 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000 - 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000 - 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000 - 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000 - 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000 - 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 6.1527081270 0.1506293354 -0.0950596846 - 1.8236453987 -0.0360069142 -0.2918844594 - 0.5676671941 -0.6942003416 -0.4739047963 - 0.1628232875 -0.3878973877 -0.3893444095 -# -N DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000 - 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000 - 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000 - 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 8.3044042305 0.1510163077 -0.0995678047 - 2.4579452461 -0.0393193874 -0.3011430914 - 0.7597363524 -0.6971729792 -0.4750852730 - 0.2136387585 -0.3841125601 -0.3798775565 -# -O DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000 - 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000 - 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000 - 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000 - 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000 - 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000 - 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 10.7079864789 0.1525178335 -0.1028649155 - 3.1757211287 -0.0450362306 -0.3085266108 - 0.9750975998 -0.6987425203 -0.4757649137 - 0.2701247513 -0.3801470840 -0.3724955108 -# -F DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000 - 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000 - 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000 - 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 13.7594457910 0.1483426269 -0.1044040672 - 4.0425314051 -0.0356303947 -0.3108896070 - 1.2355194419 -0.7010725739 -0.4760215931 - 0.3367033579 -0.3841124763 -0.3721573833 -# -Ne DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000 - 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000 - 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000 - 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na SZV-GTH-PADE - 1 - 2 0 1 6 2 1 - 17.6699685720 -0.1362341108 0.0270952595 0.0791962955 - 6.9071803380 -0.0645881804 0.0098743015 0.2184099565 - 2.6099085380 0.3866064317 -0.0737148250 0.3764868181 - 0.9649711690 0.5971408467 -0.2186736173 0.3922334703 - 0.3400394180 0.1756759463 -0.0301109343 0.1808450956 - 0.0432486776 -0.0017104609 1.0388873735 0.0057698929 -# -Na DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000 - 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000 - 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000 - 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000 - 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000 - 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000 - 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000 - 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000 - 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000 - 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000 - 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q2 - 2 - 3 0 0 4 2 - 2.9198644211 -0.0025733539 0.0000000000 - 0.8049484892 0.2058124895 0.0000000000 - 0.1126554966 -0.6457766724 0.0000000000 - 0.0413625487 -0.4747074468 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -Al DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000 - 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000 - 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000 - 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000 - 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000 - 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000 - 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.2032422345 0.3290350445 0.0474539126 - 0.4688409786 -0.2533118323 -0.2594473573 - 0.1679863234 -0.7870946277 -0.5440929303 - 0.0575619526 -0.1909898479 -0.3624010364 -# -Si DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000 - 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000 - 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000 - 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000 - 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000 - 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000 - 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.4961048190 0.3653028603 0.0816119465 - 0.7168717560 -0.2125795312 -0.2627452850 - 0.2411410649 -0.8136062969 -0.5627188034 - 0.0803403985 -0.2362293752 -0.3691372243 -# -P DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000 - 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000 - 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000 - 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.8379557070 0.3832201009 0.1221451195 - 1.0358088377 -0.1682229539 -0.2752006797 - 0.3298020165 -0.8258487331 -0.5729080701 - 0.1073546335 -0.2832847829 -0.3825524954 -# -S DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000 - 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000 - 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000 - 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000 - 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000 - 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000 - 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -Ar TEST-highangular-GTH-PADE - 3 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 - 3 0 5 1 1 1 1 1 1 1 - 2.0000000000 1.0000000000 1.0 1.0 1.0 1.0 1.0 -# -K DZVP-GTH-PADE - 2 - 3 0 1 6 3 3 - 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000 - 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000 - 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000 - 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000 - 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000 - 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 6 3 3 - 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000 - 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000 - 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000 - 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000 - 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000 - 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.614864 a.u. (DZV) -# -Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 3 0 1 4 3 2 - 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000 - 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000 - 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000 - 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -# Scandium -# -# Z(nuc) = 21 -# Z(eff) = 11 -# E(ref) = -46.447044 a.u. -# -Sc DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865 - 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932 - 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137 - 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705 - 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309 - 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.906922 a.u. -# -Ti DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505 - 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119 - 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864 - 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935 - 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943 - 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640 -# -# r(cov) = 2.494 a.u. -# E(ref) = -57.768017 a.u. -# -Ti DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688 - 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412 - 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233 - 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742 - 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049 - 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629 -# -# Vanadium -# -# Z(nuc) = 23 -# Z(eff) = 13 -# E(ref) = -71.188765 a.u. -# -V DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262 - 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040 - 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101 - 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208 - 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397 - 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584 -# -# Chromium -# -# Z(nuc) = 24 -# Z(eff) = 14 -# E(ref) = -86.421763 a.u. -# -Cr DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735 - 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574 - 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508 - 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055 - 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382 - 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944 -# -# Manganese -# -# Z(nuc) = 25 -# Z(eff) = 15 -# E(ref) = -103.693822 a.u. -# -Mn DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197 - 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441 - 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521 - 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142 - 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497 - 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336 -# -# Iron -# -# Z(nuc) = 26 -# Z(eff) = 16 -# E(ref) = -123.167637 a.u. -# -Fe DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973 - 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896 - 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670 - 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890 - 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614 - 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056 -# -# -# Cobalt -# -# Z(nuc) = 27 -# Z(eff) = 17 -# E(ref) = -145.074726 a.u. -# -Co DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329 - 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934 - 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695 - 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534 - 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030 - 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940 -# -# Nickel -# -# Z(nuc) = 28 -# Z(eff) = 18 -# E(ref) = -169.014868 a.u. (DZV) -# -Ni SZV-GTH-PADE-q18 SZV-GTH-PADE - 1 - 3 0 2 6 2 1 1 - 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104 - 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964 - 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353 - 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539 - 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814 - 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775 -# -Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 1 1 - 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528 - 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452 - 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726 - 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363 - 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216 - 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500 -# -Ni DZV-GTH-PADE-q18 DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181 - 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339 - 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868 - 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351 - 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148 - 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274 -# -Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456 - 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085 - 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476 - 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312 - 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551 - 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821 -# -# Z(nuc) = 28 -# Z(eff) = 10 -# E(ref) = -36.954230 a.u. -# -Ni DZV-GTH-PADE-q10 - 1 - 3 0 2 6 2 2 2 - 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062 - 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369 - 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016 - 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516 - 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785 - 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041 -# -# Copper -# -# Z(nuc) = 29 -# Z(eff) = 11 -# E(ref) = -47.922396 a.u. -# -Cu DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492 - 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062 - 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917 - 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212 - 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905 - 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979 -# -# Zinc -# -# Z(nuc) = 30 -# Z(eff) = 12 -# E(ref) = -60.408339 a.u. -# -Zn DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361 - 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057 - 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087 - 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612 - 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382 - 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633 -# -# r(cov) = 2.362 a.u. -# E(ref) = -60.299849 a.u. -# -Zn DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 2 2 - 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104 - 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901 - 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277 - 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487 - 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078 - 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665 -# -# Z(nuc) = 35 -# Z(eff) = 7 -# E(ref) = -13.399562 a.u. -# -Br DZVP-GTH-PADE - 2 - 4 0 1 6 2 2 - 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000 - 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000 - 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000 - 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000 - 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000 - 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -# Yttrium -# -# Z(nuc) = 39 -# Z(eff) = 11 -# E(ref) = -38.220903 a.u. (DZV) -# -Y SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813 - 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216 - 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520 - 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103 - 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916 - 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351 -# -Y SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321 - 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144 - 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704 - 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238 - 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487 - 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548 -# -Y DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000 - 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000 - 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000 - 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000 - 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000 - 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000 -# -Y DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000 - 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000 - 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000 - 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000 - 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000 - 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000 -# -# Zirconium -# -# Z(nuc) = 40 -# Z(eff) = 12 -# E(ref) = -46.893180 a.u. (DZV) -# -Zr SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635 - 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576 - 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769 - 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229 - 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932 - 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319 -# -Zr SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744 - 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657 - 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968 - 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546 - 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602 - 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227 -# -Zr DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000 - 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000 - 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000 - 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000 - 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000 - 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000 -# -Zr DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000 - 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000 - 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000 - 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000 - 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000 - 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000 -# -# Platinum -# -# Z(nuc) = 78 -# Z(eff) = 18 -# E(ref) = -120.876931 a.u. (DZV) -# -Pt SZV-GTH-PADE - 1 - 5 0 2 5 2 1 1 - 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127 - 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179 - 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585 - 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987 - 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014 -# -Pt DZV-GTH-PADE - 1 - 5 0 2 5 3 2 2 - 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000 - 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000 - 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000 - 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000 - 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000 -# -# r(cov) = 2.457 a.u. -# E(ref) = -120.704482 a.u. (DZV) -# -Pt SZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 2 1 1 - 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963 - 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083 - 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523 - 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550 - 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184 -# -Pt DZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 3 2 2 - 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000 - 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000 - 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000 - 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000 - 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 -# -H DZV-GTH-BLYP-CONFINED - 1 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 -# -H DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-BLYP-CONFINED - 2 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 -# -He DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 -# -Li DZVP-GTH-BLYP - 2 - 1 0 1 6 3 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 -# -Be DZVP-GTH-BLYP - 1 - 1 0 1 6 3 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000 - 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000 - 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000 - 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000 - 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000 - 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000 - 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000 - 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000 - 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000 - 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000 - 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000 - 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000 - 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-BLYP-CONFINED - 2 - 2 0 1 4 2 2 - 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000 - 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000 - 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000 - 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000 - 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000 - 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000 - 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000 - 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000 - 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000 - 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000 - 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000 - 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000 - 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000 - 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000 - 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000 - 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000 - 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000 - 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000 - 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000 - 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000 - 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000 - 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000 - 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000 - 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000 - 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000 - 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000 - 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000 - 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000 - 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000 - 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000 - 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000 - 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000 - 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000 - 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K DZVP-GTH-BLYP - 2 - 3 0 1 6 3 3 - 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000 - 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000 - 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000 - 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000 - 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000 - 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 6 3 3 - 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000 - 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000 - 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000 - 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000 - 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000 - 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.936907 a.u. -# -Ti DZV-GTH-BLYP - 1 - 3 0 2 6 3 2 2 - 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049 - 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460 - 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080 - 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556 - 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912 - 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496 -# -# Z(nuc) = 56 -# Z(eff) = 10 -# E(ref) = -25.242058 a.u. -# -Ba SZV-GTH-BLYP - 1 - 5 0 1 3 2 1 - 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393 - 0.3546440900 1.2590856152 0.8249457612 1.0335378927 - 0.0425115800 0.0618835363 -1.1709205133 0.1096101386 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew- -# Burke-Ernzerhof, 1996) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -# Hydrogen -# -# Z(nuc) = 1 -# Z(eff) = 1 -# E(ref) = -0.387060 a.u. (DZV) -# -H DZV-GTH-PBE - 1 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 -# -H DZVP-GTH-PBE - 2 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -# Carbon -# -# Z(nuc) = 6 -# Z(eff) = 4 -# E(ref) = -5.357012 a.u. (DZV) -# -C DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000 - 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000 - 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000 - 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -# Nitrogen -# -# Z(nuc) = 7 -# Z(eff) = 5 -# E(ref) = -9.642007 a.u. (DZV) -# -N DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000 - 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000 - 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000 - 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -# Oxygen -# -# Z(nuc) = 8 -# Z(eff) = 6 -# E(ref) = -15.773873 a.u. (DZV) -# -O DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000 - 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000 - 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000 - 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -# Magnesium -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -63.225154 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 2 0 1 6 3 3 - 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000 - 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000 - 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000 - 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000 - 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000 - 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# all radii fixed to 0.18 -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -62.588650 a.u. (DZV) -# -Mg DZV-GTH-PBE-q10-soft - 2 - 2 0 1 6 3 3 - 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000 - 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000 - 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000 - 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000 - 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000 - 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# Z(nuc) = 12 -# Z(eff) = 2 -# E(ref) = -0.826790 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q2 - 2 - 3 0 0 4 2 - 1.4682667137 0.0219081251 0.0000000000 - 0.6661420794 0.1894369669 0.0000000000 - 0.1116164481 -0.6758108328 0.0000000000 - 0.0398960535 -0.4565650195 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -# Silicon -# -# Z(nuc) = 14 -# Z(eff) = 4 -# E(ref) = -3.739451 a.u. (DZV) -# -Si DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000 - 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000 - 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000 - 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -# Phosphorus -# -# Z(nuc) = 15 -# Z(eff) = 5 -# E(ref) = -6.396285 a.u. (DZV) -# -P DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000 - 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000 - 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000 - 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -# Sulfur -# -# Z(nuc) = 16 -# Z(eff) = 6 -# E(ref) = -10.064918 a.u. (DZV) -# -S DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000 - 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000 - 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000 - 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.615304 a.u. (DZV) -# -Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 3 0 1 4 3 2 - 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000 - 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000 - 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000 - 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -################################################################################ -# -# QS basis sets using as a guidance the results returned by -# http://www.emsl.pnl.gov/forms/basisform.html -# for BASIS="6-311++G(3df,3pd)" -# (i.e. a pretty good gaussian basis set) -# only polarisation / diffuse exponents are taken from this set -# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV -# for the base part -# as they're not really family basis sets, they are not optimal for performance with QS -# TZVDD3DF3PD-GTH-BLYP -# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo -# -# -#Elements References -#-------- ---------- -#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, -# J. Chem. Phys. 72, 650 (1980) -#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). -#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, -# J. Chem. Phys. 107, 5016 (1997). -#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, -# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). -#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. -# 103, 1878 (1995) -#Elements References -#-------- ---------- -#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) -#Elements Reference -#-------- ---------- -#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 -# (1983). -# -H TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 0 4 3 - 8.5926819670 -0.0253743372 0.0000000000 0.0 - 1.8741624886 -0.1423057735 0.0000000000 0.0 - 0.5105244224 -0.2688793627 0.0000000000 1.0 - 0.1671584984 -0.6811381593 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 1.0000 1.0 - 1 0 0 1 1 - 0.0360 1.0 -# -He TZVDD3DF3PD-GTH-BLYP - 5 - 1 0 0 4 3 - 11.1193917922 -0.0770450237 0.0000000000 0.0 - 2.7858130727 -0.2506337219 0.0000000000 0.0 - 0.7622149528 -0.4810430873 0.0000000000 1.0 - 0.2069465438 -0.3647148361 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 2.0000 1.0 -# -Li TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 0.8000 1.0 - 3 2 2 1 1 - 0.2000 1.0 - 3 2 2 1 1 - 0.0500 1.0 - 4 3 3 1 1 - 0.1500 1.0 - 2 0 1 1 1 1 - 0.0074 1.0 1.0 -# -Be TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 1 6 5 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 1.02000 1.0 - 3 2 2 1 1 - 0.25500 1.0 - 3 2 2 1 1 - 0.06375 1.0 - 4 3 3 1 1 - 0.26000 1.0 - 2 0 1 1 1 1 - 0.0207 1.0 1.0 - -# -B TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0 - 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0 - 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0 - 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0 - 3 2 2 1 1 - 1.60400 1.0 - 3 2 2 1 1 - 0.40100 1.0 - 3 2 2 1 1 - 0.10025 1.0 - 4 3 3 1 1 - 0.50000 1.0 - 2 0 1 1 1 1 - 0.03150 1.0 1.0 -# -C TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0 - 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0 - 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0 - 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0 - 3 2 2 1 1 - 2.50400 1.0 - 3 2 2 1 1 - 0.62600 1.0 - 3 2 2 1 1 - 0.15650 1.0 - 4 3 3 1 1 - 0.80000 1.0 - 2 0 1 1 1 1 - 0.04380 1.0 1.0 - -# -N TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0 - 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0 - 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0 - 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0 - 3 2 2 1 1 - 3.65200 1.0 - 3 2 2 1 1 - 0.91300 1.0 - 3 2 2 1 1 - 0.22825 1.0 - 4 3 3 1 1 - 1.00000 1.0 - 2 0 1 1 1 1 - 0.06390 1.0 1.0 -# -O TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0 - 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0 - 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0 - 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0 - 3 2 2 1 1 - 5.16000 1.0 - 3 2 2 1 1 - 1.29200 1.0 - 3 2 2 1 1 - 0.33250 1.0 - 4 3 3 1 1 - 1.40000 1.0 - 2 0 1 1 1 1 - 0.08450 1.0 1.0 -# -F TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0 - 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0 - 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0 - 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0 - 3 2 2 1 1 - 7.00000 1.0 - 3 2 2 1 1 - 1.75000 1.0 - 3 2 2 1 1 - 0.43750 1.0 - 4 3 3 1 1 - 1.85000 1.0 - 2 0 1 1 1 1 - 0.10760 1.0 1.0 -# -Ne TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0 - 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0 - 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0 - 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0 - 3 2 2 1 1 - 9.21600 1.0 - 3 2 2 1 1 - 2.30400 1.0 - 3 2 2 1 1 - 0.57600 1.0 - 4 3 3 1 1 - 2.50000 1.0 - 2 0 1 1 1 1 - 0.13000 1.0 1.0 -# -Na TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.15000 1.0 - 2 0 1 1 1 1 - 0.00760 1.0 1.0 - -# -Mg TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.20000 1.0 - 2 0 1 1 1 1 - 0.01460 1.0 1.0 - -# -Al TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0 - 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0 - 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0 - 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0 - 3 2 2 1 1 - 1.30000 1.0 - 3 2 2 1 1 - 0.32500 1.0 - 3 2 2 1 1 - 0.08125 1.0 - 4 3 3 1 1 - 0.25000 1.0 - 2 0 1 1 1 1 - 0.03180 1.0 1.0 -# -Si TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0 - 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0 - 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0 - 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0 - 3 2 2 1 1 - 1.80000 1.0 - 3 2 2 1 1 - 0.45000 1.0 - 3 2 2 1 1 - 0.11250 1.0 - 4 3 3 1 1 - 0.32000 1.0 - 2 0 1 1 1 1 - 0.03310 1.0 1.0 -# -P TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0 - 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0 - 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0 - 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0 - 3 2 2 1 1 - 2.20000 1.0 - 3 2 2 1 1 - 0.55000 1.0 - 3 2 2 1 1 - 0.13750 1.0 - 4 3 3 1 1 - 0.45000 1.0 - 2 0 1 1 1 1 - 0.03480 1.0 1.0 -# -S TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0 - 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0 - 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0 - 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0 - 3 2 2 1 1 - 2.60000 1.0 - 3 2 2 1 1 - 0.65000 1.0 - 3 2 2 1 1 - 0.16250 1.0 - 4 3 3 1 1 - 0.55000 1.0 - 2 0 1 1 1 1 - 0.04050 1.0 1.0 -# -Cl TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0 - 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0 - 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0 - 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0 - 3 2 2 1 1 - 3.00000 1.0 - 3 2 2 1 1 - 0.75000 1.0 - 3 2 2 1 1 - 0.18750 1.0 - 4 3 3 1 1 - 0.70000 1.0 - 2 0 1 1 1 1 - 0.04830 1.0 1.0 -# -Ar TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0 - 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0 - 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0 - 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0 - 3 2 2 1 1 - 3.40000 1.0 - 3 2 2 1 1 - 0.85000 1.0 - 3 2 2 1 1 - 0.21250 1.0 - 4 3 3 1 1 - 0.85000 1.0 - 2 0 1 1 1 1 - 0.06000 1.0 1.0 diff --git a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp index b01c5ac00c..947a103f1f 100644 --- a/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C11H24-qmmm-gauss-0.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,13 +33,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -107,7 +107,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE C11H24.pdb + COORD_FILE ../sample_pdb/C11H24.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C11H24.pdb b/tests/QMMM/QS/regtest-3/C11H24.pdb deleted file mode 100644 index acac12b33b..0000000000 --- a/tests/QMMM/QS/regtest-3/C11H24.pdb +++ /dev/null @@ -1,38 +0,0 @@ -REMARK PROTEIN -REMARK GENERATED BY BABEL 1.6 -ATOM 1 CTL3 UND A 1 0.000 0.000 0.000 0.00 -0.27 UND C -ATOM 2 HAL3 UND A 1 1.089 0.000 0.000 0.00 0.09 UND H -ATOM 3 HAL3 UND A 1 -0.363 1.027 0.000 0.00 0.09 UND H -ATOM 4 HAL3 UND A 1 -0.363 -0.513 -0.889 0.00 0.09 UND H -ATOM 5 CTL2 UND A 1 -0.483 -0.684 1.184 0.00 -0.18 UND C -ATOM 6 HAL2 UND A 1 -0.120 -0.170 2.073 0.00 0.09 UND H -ATOM 7 HAL2 UND A 1 -1.572 -0.684 1.184 0.00 0.09 UND H -ATOM 8 CTL2 UND A 1 -0.000 -2.051 1.184 0.00 -0.18 UND C -ATOM 9 HAL2 UND A 1 1.089 -2.051 1.184 0.00 0.09 UND H -ATOM 10 HAL2 UND A 1 -0.363 -2.564 0.295 0.00 0.09 UND H -ATOM 11 CTL2 UND A 1 -0.483 -2.734 2.368 0.00 -0.18 UND C -ATOM 12 HAL2 UND A 1 -0.120 -3.761 2.368 0.00 0.09 UND H -ATOM 13 HAL2 UND A 1 -1.572 -2.734 2.368 0.00 0.09 UND H -ATOM 14 CTL2 UND A 1 -0.000 -2.051 3.552 0.00 -0.18 UND C -ATOM 15 HAL2 UND A 1 1.089 -2.051 3.552 0.00 0.09 UND H -ATOM 16 HAL2 UND A 1 -0.363 -1.024 3.552 0.00 0.09 UND H -ATOM 17 CTL2 UND A 1 -0.483 -2.734 4.736 0.00 -0.18 UND C -ATOM 18 HAL2 UND A 1 -0.120 -2.221 5.625 0.00 0.09 UND H -ATOM 19 HAL2 UND A 1 -1.572 -2.734 4.736 0.00 0.09 UND H -ATOM 20 CTL2 UND A 1 -0.000 -4.101 4.736 0.00 -0.18 UND C -ATOM 21 HAL2 UND A 1 1.089 -4.101 4.736 0.00 0.09 UND H -ATOM 22 HAL2 UND A 1 -0.363 -4.615 3.847 0.00 0.09 UND H -ATOM 23 CTL2 UND A 1 -0.483 -4.785 5.920 0.00 -0.18 UND C -ATOM 24 HAL2 UND A 1 -0.120 -4.271 6.809 0.00 0.09 UND H -ATOM 25 HAL2 UND A 1 -1.572 -4.785 5.920 0.00 0.09 UND H -ATOM 26 CTL2 UND A 1 -0.000 -6.152 5.920 0.00 -0.18 UND C -ATOM 27 HAL2 UND A 1 1.089 -6.152 5.920 0.00 0.09 UND H -ATOM 28 HAL2 UND A 1 -0.363 -6.665 5.030 0.00 0.09 UND H -ATOM 29 CTL2 UND A 1 -0.483 -6.835 7.104 0.00 -0.18 UND C -ATOM 30 HAL2 UND A 1 -0.120 -6.322 7.993 0.00 0.09 UND H -ATOM 31 HAL2 UND A 1 -1.572 -6.835 7.104 0.00 0.09 UND H -ATOM 32 CTL3 UND A 1 -0.000 -8.202 7.104 0.00 -0.27 UND C -ATOM 33 HAL3 UND A 1 1.089 -8.202 7.104 0.00 0.09 UND H -ATOM 34 HAL3 UND A 1 -0.336 -8.678 7.927 0.00 0.09 UND H -ATOM 35 HAL3 UND A 1 -0.363 -8.716 6.214 0.00 0.09 UND H -END diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp index 9cba8b2765..5ce9a0efdc 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QS &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp index 74bd05c75c..1c1203ec2e 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-1.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -82,7 +83,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp index 79f984f247..ddad41cd31 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-10.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -104,7 +105,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp index 14d44bdeec..7f600b22fe 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-11.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -98,7 +99,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp index 2402f3652b..6ab69bc104 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-12.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -112,7 +113,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp index 9e39718b22..c824b9df2b 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-2.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -98,7 +99,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp index 31f2be6e20..c2662a2e30 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-3.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -100,7 +101,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp index f6527f1068..c9969e9a6e 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-4.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -96,7 +97,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp index 1903522295..5be252f39a 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-5.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -101,7 +102,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp index 0fe800e0d8..2ec53d45eb 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-6.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -111,7 +112,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp index 37c76d8da9..515f9bddde 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-7.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -133,7 +134,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp index fe2c9a6016..49229590ed 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-9.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -98,7 +99,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/C4H10-qmmm-grid-8.inp b/tests/QMMM/QS/regtest-3/C4H10-qmmm-grid-8.inp index 7745e17c38..56b019675b 100644 --- a/tests/QMMM/QS/regtest-3/C4H10-qmmm-grid-8.inp +++ b/tests/QMMM/QS/regtest-3/C4H10-qmmm-grid-8.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,6 +33,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 7.0 7.0 7.0 UNIT ANGSTROM @@ -128,7 +129,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE butane.pdb + COORD_FILE ../sample_pdb/butane.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/FAKE_POTENTIAL b/tests/QMMM/QS/regtest-3/FAKE_POTENTIAL deleted file mode 100644 index f78fb3bded..0000000000 --- a/tests/QMMM/QS/regtest-3/FAKE_POTENTIAL +++ /dev/null @@ -1,27 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -################################################################################ -# -# PADE functional -# ANTYMATTER -> inverts the sign of the core charge -# -################################################################################ -# -NA GTH-P-NOEL - 1 - 0.75000000 2 -4.18023680 0.72507482 - 0 -# -CL GTH-M-NOEL - -1 - 0.75000000 2 -4.18023680 0.72507482 - 0 -# diff --git a/tests/QMMM/QS/regtest-3/GTH_BASIS_SETS b/tests/QMMM/QS/regtest-3/GTH_BASIS_SETS deleted file mode 100644 index cbfdffe817..0000000000 --- a/tests/QMMM/QS/regtest-3/GTH_BASIS_SETS +++ /dev/null @@ -1,1442 +0,0 @@ -H SZV-GTH - 1 - 1 0 0 4 1 - 8.3744350009 -0.0283380461 - 1.8058681460 -0.1333810052 - 0.4852528328 -0.3995676063 - 0.1658236932 -0.5531027541 -# -H DZV-GTH - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 -# -H DZVP-GTH - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZVP-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZV2P-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV2P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV3P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 -# -H aug-DZVP-GTH - 4 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 3 0 0 1 1 - 0.0297400000 1.0000000000 - 3 1 1 1 1 - 0.1410000000 1.0000000000 -# -H aug-TZVP-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 3 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-TZV2P-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 4 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-QZV2P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 4 1 1 1 1 - 0.0848000000 1.0000000000 -# -H aug-QZV3P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 5 1 1 1 1 - 0.0848000000 1.0000000000 -# -He SZV-GTH - 1 - 1 0 0 5 1 - 13.1305278312 -0.0500802904 - 4.1977275150 -0.1474339352 - 1.3647725570 -0.3245281495 - 0.4549715461 -0.4365284986 - 0.1513197845 -0.2164629317 -# -He DZV-GTH - 1 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 -# -He DZVP-GTH - 2 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZVP-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZV2P-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV2P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV3P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 5.9940000000 1.0000000000 0.0000000000 0.0000000000 - 1.7450000000 0.0000000000 1.0000000000 0.0000000000 - 0.5600000000 0.0000000000 0.0000000000 1.0000000000 -# -Li SZV-GTH - 1 - 1 0 0 5 2 - 7.2610457926 -0.2798628497 0.0501840556 - 2.1056583087 -0.4477420790 0.1084202571 - 0.6439906571 -0.3912929157 0.1448363201 - 0.0797152017 -0.0282408543 -0.4643021689 - 0.0294029590 0.0106542324 -0.6220213304 -# -Li DZVP-GTH - 2 - 1 0 1 5 3 2 - 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000 - 2.1056583087 -0.4477420790 0.1084202571 0.0000000000 0.0000000000 0.0000000000 - 0.6439906571 -0.3912929157 0.1448363201 0.0000000000 1.0000000000 0.0000000000 - 0.0797152017 -0.0282408543 -0.4643021689 0.0000000000 0.0000000000 1.0000000000 - 0.0294029590 0.0106542324 -0.6220213304 1.0000000000 0.0000000000 0.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZVP-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZV2P-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1874000000 1.0000000000 0.0000000000 - 0.0801000000 0.0000000000 1.0000000000 -# -Li QZV2P-GTH - 2 - 1 0 1 7 5 4 - 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1874000000 1.0000000000 0.0000000000 - 0.0801000000 0.0000000000 1.0000000000 -# -Li QZV3P-GTH - 2 - 1 0 1 7 5 4 - 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.3440000000 1.0000000000 0.0000000000 0.0000000000 - 0.1530000000 0.0000000000 1.0000000000 0.0000000000 - 0.0680000000 0.0000000000 0.0000000000 1.0000000000 -# -Be SZV-GTH - 1 - 1 0 0 5 2 - 12.0759365620 -0.2957180545 0.0588372089 - 3.8545761940 -0.4334460398 0.1288856096 - 1.2504781570 -0.3784683226 0.1550415386 - 0.1871714430 -0.0264606251 -0.5160084709 - 0.0612757198 0.0081452640 -0.5935732462 -# -Be DZVP-GTH - 2 - 1 0 1 5 3 2 - 12.0759365620 -0.2957180545 0.0588372089 0.0000000000 0.0000000000 0.0000000000 - 3.8545761940 -0.4334460398 0.1288856096 0.0000000000 0.0000000000 0.0000000000 - 1.2504781570 -0.3784683226 0.1550415386 0.0000000000 0.0000000000 0.0000000000 - 0.1871714430 -0.0264606251 -0.5160084709 0.0000000000 1.0000000000 0.0000000000 - 0.0612757198 0.0081452640 -0.5935732462 1.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZVP-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZV2P-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3480000000 1.0000000000 0.0000000000 - 0.1803000000 0.0000000000 1.0000000000 -# -Be QZV2P-GTH - 2 - 1 0 1 7 5 4 - 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.7399964830 -0.3154557784 -0.0594803584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.9043390390 -0.4227762231 -0.1487687019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0791842760 -0.2848246813 -0.1164217493 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.2337917550 -0.0252413708 0.2786030195 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 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4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000 - 1.2881838513 -0.0292640031 0.0000000000 -0.2775560300 0.0000000000 - 0.4037767149 -0.6882040510 0.0000000000 -0.4712295093 0.0000000000 - 0.1187877657 -0.3964426906 1.0000000000 -0.4058039291 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -C TZVP-GTH - 2 - 2 0 1 5 3 3 - 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 - 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000 - 0.6978346167 -0.3645093878 0.0000000000 0.0000000000 -0.3579933930 0.0000000000 0.0000000000 - 0.2430968816 -0.6336931464 1.0000000000 0.0000000000 -0.4327616531 1.0000000000 0.0000000000 - 0.0812865018 -0.1676727564 0.0000000000 1.0000000000 -0.2457672757 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -C TZV2P-GTH - 2 - 2 0 1 5 3 3 - 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 - 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000 - 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0.2976334392 0.4322622254 0.0000000000 1.0000000000 0.0000000000 0.3292638764 0.0000000000 1.0000000000 0.0000000000 - 0.1070061063 0.0599977177 0.0000000000 0.0000000000 1.0000000000 0.1324571183 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 3.7750000000 1.0000000000 0.0000000000 0.0000000000 - 1.3000000000 0.0000000000 1.0000000000 0.0000000000 - 0.4440000000 0.0000000000 0.0000000000 1.0000000000 - 6 0 0 1 1 - 0.0695900000 1.0000000000 - 6 1 1 1 1 - 0.0534800000 1.0000000000 -# -F SZV-GTH - 1 - 2 0 1 4 1 1 - 10.7079832847 0.1525178777 -0.1028649478 - 3.1757210204 -0.0450363043 -0.3085265610 - 0.9750975650 -0.6987425604 -0.4757649909 - 0.2701246771 -0.3801470341 -0.3724954705 -# -F DZVP-GTH - 2 - 2 0 1 4 2 2 - 10.7079832847 0.1525178777 0.0000000000 -0.1028649478 0.0000000000 - 3.1757210204 -0.0450363043 0.0000000000 -0.3085265610 0.0000000000 - 0.9750975650 -0.6987425604 0.0000000000 -0.4757649909 0.0000000000 - 0.2701246771 -0.3801470341 1.0000000000 -0.3724954705 1.0000000000 - 3 2 2 1 1 - 1.6400000000 1.0000000000 -# -F TZVP-GTH - 2 - 2 0 1 5 3 3 - 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 - 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000 - 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000 - 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000 - 0.1842582220 -0.1660215122 0.0000000000 1.0000000000 -0.2267411587 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.6400000000 1.0000000000 -# -F TZV2P-GTH - 2 - 2 0 1 5 3 3 - 13.1625129789 0.1014784435 0.0000000000 0.0000000000 -0.0624161251 0.0000000000 0.0000000000 - 4.7972015127 0.1001604122 0.0000000000 0.0000000000 -0.1948710850 0.0000000000 0.0000000000 - 1.7049975196 -0.3881644200 0.0000000000 0.0000000000 -0.3737338926 0.0000000000 0.0000000000 - 0.5814471097 -0.6179394476 1.0000000000 0.0000000000 -0.4151939502 1.0000000000 0.0000000000 - 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2 - 2 0 1 6 4 4 - 15.1623003547 -0.0676084899 0.0000000000 0.0000000000 0.0000000000 0.0407647530 0.0000000000 0.0000000000 0.0000000000 - 6.3418425141 -0.1317375108 0.0000000000 0.0000000000 0.0000000000 0.1374408584 0.0000000000 0.0000000000 0.0000000000 - 2.4900230297 0.1587177173 0.0000000000 0.0000000000 0.0000000000 0.2789708771 0.0000000000 0.0000000000 0.0000000000 - 0.9919240308 0.5210056191 1.0000000000 0.0000000000 0.0000000000 0.3662011969 1.0000000000 0.0000000000 0.0000000000 - 0.3793151196 0.4286790556 0.0000000000 1.0000000000 0.0000000000 0.3234540792 0.0000000000 1.0000000000 0.0000000000 - 0.1348132586 0.0598520782 0.0000000000 0.0000000000 1.0000000000 0.1307942509 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 5.0140000000 1.0000000000 0.0000000000 0.0000000000 - 1.7250000000 0.0000000000 1.0000000000 0.0000000000 - 0.5860000000 0.0000000000 0.0000000000 1.0000000000 -# -Ne SZV-GTH - 1 - 2 0 1 4 1 1 - 13.7594449156 0.1483426747 -0.1044041225 - 4.0425282819 -0.0356307196 -0.3108899020 - 1.2355181615 -0.7010729520 -0.4760216511 - 0.3367029925 -0.3841118307 -0.3721570391 -# -Ne DZVP-GTH - 2 - 2 0 1 4 2 2 - 13.7594449156 0.1483426747 0.0000000000 -0.1044041225 0.0000000000 - 4.0425282819 -0.0356307196 0.0000000000 -0.3108899020 0.0000000000 - 1.2355181615 -0.7010729520 0.0000000000 -0.4760216511 0.0000000000 - 0.3367029925 -0.3841118307 1.0000000000 -0.3721570391 1.0000000000 - 3 2 2 1 1 - 2.2020000000 1.0000000000 -# -Ne TZVP-GTH - 2 - 2 0 1 5 3 3 - 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000 - 6.1494859942 0.1095546500 0.0000000000 0.0000000000 -0.1953504506 0.0000000000 0.0000000000 - 2.1810891675 -0.3850952695 0.0000000000 0.0000000000 -0.3747245390 0.0000000000 0.0000000000 - 0.7370336206 -0.6201458095 1.0000000000 0.0000000000 -0.4151315545 1.0000000000 0.0000000000 - 0.2296296929 -0.1719183539 0.0000000000 1.0000000000 -0.2286539782 0.0000000000 1.0000000000 - 3 2 2 1 1 - 2.2020000000 1.0000000000 -# -Ne TZV2P-GTH - 2 - 2 0 1 5 3 3 - 17.0406976441 0.0956582854 0.0000000000 0.0000000000 -0.0631287607 0.0000000000 0.0000000000 - 6.1494859942 0.1095546500 0.0000000000 0.0000000000 -0.1953504506 0.0000000000 0.0000000000 - 2.1810891675 -0.3850952695 0.0000000000 0.0000000000 -0.3747245390 0.0000000000 0.0000000000 - 0.7370336206 -0.6201458095 1.0000000000 0.0000000000 -0.4151315545 1.0000000000 0.0000000000 - 0.2296296929 -0.1719183539 0.0000000000 1.0000000000 -0.2286539782 0.0000000000 1.0000000000 - 3 2 2 2 2 - 4.0140000000 1.0000000000 0.0000000000 - 1.0960000000 0.0000000000 1.0000000000 -# -Ne QZV2P-GTH - 2 - 2 0 1 6 4 4 - 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000 - 8.0769601838 -0.1370919085 0.0000000000 0.0000000000 0.0000000000 0.1383304483 0.0000000000 0.0000000000 0.0000000000 - 3.1678758504 0.1578325934 0.0000000000 0.0000000000 0.0000000000 0.2813677061 0.0000000000 0.0000000000 0.0000000000 - 1.2535625634 0.5200705489 1.0000000000 0.0000000000 0.0000000000 0.3669217463 1.0000000000 0.0000000000 0.0000000000 - 0.4749693396 0.4313985613 0.0000000000 1.0000000000 0.0000000000 0.3213403173 0.0000000000 1.0000000000 0.0000000000 - 0.1666682167 0.0613040256 0.0000000000 0.0000000000 1.0000000000 0.1317714527 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 4.0140000000 1.0000000000 0.0000000000 - 1.0960000000 0.0000000000 1.0000000000 -# -Ne QZV3P-GTH - 2 - 2 0 1 6 4 4 - 19.5499411153 -0.0632766758 0.0000000000 0.0000000000 0.0000000000 0.0422167837 0.0000000000 0.0000000000 0.0000000000 - 8.0769601838 -0.1370919085 0.0000000000 0.0000000000 0.0000000000 0.1383304483 0.0000000000 0.0000000000 0.0000000000 - 3.1678758504 0.1578325934 0.0000000000 0.0000000000 0.0000000000 0.2813677061 0.0000000000 0.0000000000 0.0000000000 - 1.2535625634 0.5200705489 1.0000000000 0.0000000000 0.0000000000 0.3669217463 1.0000000000 0.0000000000 0.0000000000 - 0.4749693396 0.4313985613 0.0000000000 1.0000000000 0.0000000000 0.3213403173 0.0000000000 1.0000000000 0.0000000000 - 0.1666682167 0.0613040256 0.0000000000 0.0000000000 1.0000000000 0.1317714527 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 6.4710000000 1.0000000000 0.0000000000 0.0000000000 - 2.2130000000 0.0000000000 1.0000000000 0.0000000000 - 0.7470000000 0.0000000000 0.0000000000 1.0000000000 -# -Na SZV-GTH - 1 - 2 0 1 6 2 1 - 17.6698382207 -0.1362364777 0.0270957219 0.0791980974 - 6.9070658063 -0.0645835666 0.0098734119 0.2184139257 - 2.6098601451 0.3866153961 -0.0737170396 0.3764887364 - 0.9649548796 0.5971358883 -0.2186742776 0.3922304007 - 0.3400348369 0.1756697026 -0.0301066303 0.1808407220 - 0.0432486046 -0.0017104621 1.0388865857 0.0057696324 -# -Na DZVP-GTH - 2 - 2 0 1 6 3 2 - 17.6698382207 -0.1362364777 0.0270957219 0.0000000000 0.0791980974 0.0000000000 - 6.9070658063 -0.0645835666 0.0098734119 0.0000000000 0.2184139257 0.0000000000 - 2.6098601451 0.3866153961 -0.0737170396 0.0000000000 0.3764887364 0.0000000000 - 0.9649548796 0.5971358883 -0.2186742776 0.0000000000 0.3922304007 0.0000000000 - 0.3400348369 0.1756697026 -0.0301066303 0.0000000000 0.1808407220 0.0000000000 - 0.0432486046 -0.0017104621 1.0388865857 1.0000000000 0.0057696324 1.0000000000 - 3 2 2 1 1 - 0.0973000000 1.0000000000 -# -Na TZVP-GTH - 2 - 2 0 1 7 4 3 - 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000 - 7.3775066400 -0.0812376594 -0.0171596817 0.0000000000 0.0000000000 0.1996717590 0.0000000000 0.0000000000 - 2.8817585986 0.3277442268 0.0724090847 0.0000000000 0.0000000000 0.3527504683 0.0000000000 0.0000000000 - 1.0990235357 0.5946658147 0.1739886836 0.0000000000 0.0000000000 0.3936231447 0.0000000000 0.0000000000 - 0.4007387720 0.2436047977 0.1404493622 0.0000000000 0.0000000000 0.2171401481 0.0000000000 0.0000000000 - 0.0916859420 -0.0017574619 -0.3860533721 1.0000000000 0.0000000000 0.0205070521 1.0000000000 0.0000000000 - 0.0309750158 0.0016745741 -0.7360619920 0.0000000000 1.0000000000 -0.0045593404 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0973000000 1.0000000000 -# -Na TZV2P-GTH - 2 - 2 0 1 7 4 3 - 18.1210741090 -0.1275232222 -0.0248047945 0.0000000000 0.0000000000 0.0729874345 0.0000000000 0.0000000000 - 7.3775066400 -0.0812376594 -0.0171596817 0.0000000000 0.0000000000 0.1996717590 0.0000000000 0.0000000000 - 2.8817585986 0.3277442268 0.0724090847 0.0000000000 0.0000000000 0.3527504683 0.0000000000 0.0000000000 - 1.0990235357 0.5946658147 0.1739886836 0.0000000000 0.0000000000 0.3936231447 0.0000000000 0.0000000000 - 0.4007387720 0.2436047977 0.1404493622 0.0000000000 0.0000000000 0.2171401481 0.0000000000 0.0000000000 - 0.0916859420 -0.0017574619 -0.3860533721 1.0000000000 0.0000000000 0.0205070521 1.0000000000 0.0000000000 - 0.0309750158 0.0016745741 -0.7360619920 0.0000000000 1.0000000000 -0.0045593404 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1367000000 1.0000000000 0.0000000000 - 0.0636000000 0.0000000000 1.0000000000 -# -Na QZV2P-GTH - 2 - 2 0 1 8 5 4 - 19.7241294087 0.0964646065 0.0186968769 0.0000000000 0.0000000000 0.0000000000 -0.0533754431 0.0000000000 0.0000000000 0.0000000000 - 9.3287912748 0.1166761476 0.0236192089 0.0000000000 0.0000000000 0.0000000000 -0.1400719948 0.0000000000 0.0000000000 0.0000000000 - 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0.0865000000 0.0000000000 1.0000000000 0.0000000000 - 0.0487000000 0.0000000000 0.0000000000 1.0000000000 -# -Mg SZV-GTH - 1 - 2 0 1 6 2 1 - 28.4894000448 -0.0662729183 0.0165018731 0.0464558886 - 11.7278204570 -0.1706135571 0.0374283767 0.1664914738 - 4.4443941842 0.2494781478 -0.0517347280 0.3580941241 - 1.6070266284 0.6423214818 -0.2647624258 0.4356599896 - 0.5690630460 0.2933234669 -0.0948461091 0.2229558550 - 0.0763496459 -0.0002717019 1.0630071183 0.0085986529 -# -Mg DZVP-GTH - 2 - 2 0 1 6 3 2 - 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 0.0000000000 - 11.7278204570 -0.1706135571 0.0374283767 0.0000000000 0.1664914738 0.0000000000 - 4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 0.0000000000 - 1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 0.0000000000 - 0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 0.0000000000 - 0.0763496459 -0.0002717019 1.0630071183 1.0000000000 0.0085986529 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg TZVP-GTH - 2 - 2 0 1 7 4 3 - 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000 - 14.0525311690 -0.1824731301 -0.0446185212 0.0000000000 0.0000000000 0.1365611853 0.0000000000 0.0000000000 - 5.3750565930 0.1414840059 0.0361139004 0.0000000000 0.0000000000 0.3216977104 0.0000000000 0.0000000000 - 1.9603294652 0.6092794423 0.1991926589 0.0000000000 0.0000000000 0.4406864532 0.0000000000 0.0000000000 - 0.6985451378 0.4085543085 0.2360727936 0.0000000000 0.0000000000 0.2830209201 0.0000000000 0.0000000000 - 0.1599451430 0.0093835755 -0.4060439955 1.0000000000 0.0000000000 0.0314202293 1.0000000000 0.0000000000 - 0.0539901438 -0.0000358721 -0.7421716821 0.0000000000 1.0000000000 -0.0070197374 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg TZV2P-GTH - 2 - 2 0 1 7 4 3 - 32.6102127160 -0.0379330911 -0.0088936017 0.0000000000 0.0000000000 0.0307150457 0.0000000000 0.0000000000 - 14.0525311690 -0.1824731301 -0.0446185212 0.0000000000 0.0000000000 0.1365611853 0.0000000000 0.0000000000 - 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3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000 - 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000 - 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000 - 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000 - 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.2940000000 1.0000000000 0.0000000000 - 0.1260000000 0.0000000000 1.0000000000 -# -Mg QZV3P-GTH - 2 - 2 0 1 8 5 4 - 38.2989934401 0.0104376055 0.0024542703 0.0000000000 0.0000000000 0.0000000000 -0.0169307005 0.0000000000 0.0000000000 0.0000000000 - 18.2352594129 0.1600713964 0.0383890090 0.0000000000 0.0000000000 0.0000000000 -0.0880606004 0.0000000000 0.0000000000 0.0000000000 - 7.8322039250 0.0236151231 0.0063757667 0.0000000000 0.0000000000 0.0000000000 -0.2233078530 0.0000000000 0.0000000000 0.0000000000 - 3.2096669080 -0.3496886711 -0.0967311125 0.0000000000 0.0000000000 0.0000000000 -0.3590124156 0.0000000000 0.0000000000 0.0000000000 - 1.3215191150 -0.5744578292 -0.2302830710 0.0000000000 0.0000000000 0.0000000000 -0.3636484834 0.0000000000 0.0000000000 0.0000000000 - 0.5219034472 -0.2167187848 -0.1302378952 1.0000000000 0.0000000000 0.0000000000 -0.1772276014 1.0000000000 0.0000000000 0.0000000000 - 0.1263242017 -0.0012887617 0.5892536861 0.0000000000 1.0000000000 0.0000000000 -0.0121989604 0.0000000000 1.0000000000 0.0000000000 - 0.0449896165 -0.0003669674 0.5569471332 0.0000000000 0.0000000000 1.0000000000 0.0026934953 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.3570000000 1.0000000000 0.0000000000 0.0000000000 - 0.1944000000 0.0000000000 1.0000000000 0.0000000000 - 0.1060000000 0.0000000000 0.0000000000 1.0000000000 -# -Al SZV-GTH - 1 - 3 0 1 4 1 1 - 0.9504275958 0.2820078575 0.0257257859 - 0.2947366659 -0.2787607042 -0.2528156908 - 0.1124426785 -0.7494973519 -0.5124696636 - 0.0396003631 -0.1645895071 -0.3831165034 -# -Al DZVP-GTH - 2 - 3 0 1 4 2 2 - 0.9504275958 0.2820078575 0.0000000000 0.0257257859 0.0000000000 - 0.2947366659 -0.2787607042 0.0000000000 -0.2528156908 0.0000000000 - 0.1124426785 -0.7494973519 0.0000000000 -0.5124696636 0.0000000000 - 0.0396003631 -0.1645895071 1.0000000000 -0.3831165034 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZVP-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZV2P-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.4940000000 1.0000000000 0.0000000000 0.0000000000 - 0.1990000000 0.0000000000 1.0000000000 0.0000000000 - 0.0804000000 0.0000000000 0.0000000000 1.0000000000 -# -Si SZV-GTH - 1 - 3 0 1 4 1 1 - 1.2032403600 0.3290356759 0.0474536439 - 0.4688385970 -0.2533162616 -0.2594495462 - 0.1679853910 -0.7870936517 -0.5440932235 - 0.0575616890 -0.1909870193 -0.3623984652 -# -Si DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000 - 0.4688385970 -0.2533162616 0.0000000000 -0.2594495462 0.0000000000 - 0.1679853910 -0.7870936517 0.0000000000 -0.5440932235 0.0000000000 - 0.0575616890 -0.1909870193 1.0000000000 -0.3623984652 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZVP-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZV2P-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.7600000000 1.0000000000 0.0000000000 0.0000000000 - 0.3020000000 0.0000000000 1.0000000000 0.0000000000 - 0.1200000000 0.0000000000 0.0000000000 1.0000000000 -# -P SZV-GTH - 1 - 3 0 1 4 1 1 - 1.4960907993 0.3653124842 0.0816205767 - 0.7169067467 -0.2125748699 -0.2627397053 - 0.2411464781 -0.8136091436 -0.5627246555 - 0.0803414677 -0.2362413556 -0.3691448735 -# -P DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000 - 0.7169067467 -0.2125748699 0.0000000000 -0.2627397053 0.0000000000 - 0.2411464781 -0.8136091436 0.0000000000 -0.5627246555 0.0000000000 - 0.0803414677 -0.2362413556 1.0000000000 -0.3691448735 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.0360000000 1.0000000000 0.0000000000 0.0000000000 - 0.4130000000 0.0000000000 1.0000000000 0.0000000000 - 0.1650000000 0.0000000000 0.0000000000 1.0000000000 -# -S SZV-GTH - 1 - 3 0 1 4 1 1 - 1.8379629578 0.3832142891 0.1221358296 - 1.0357730084 -0.1682257315 -0.2752002461 - 0.3297969875 -0.8258488166 -0.5729054592 - 0.1073535471 -0.2832758052 -0.3825468137 -# -S DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000 - 1.0357730084 -0.1682257315 0.0000000000 -0.2752002461 0.0000000000 - 0.3297969875 -0.8258488166 0.0000000000 -0.5729054592 0.0000000000 - 0.1073535471 -0.2832758052 1.0000000000 -0.3825468137 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.2500000000 1.0000000000 0.0000000000 0.0000000000 - 0.5040000000 0.0000000000 1.0000000000 0.0000000000 - 0.2030000000 0.0000000000 0.0000000000 1.0000000000 -# -Cl SZV-GTH - 1 - 3 0 1 4 1 1 - 2.2321759828 0.3787844947 0.1555385229 - 1.3787736290 -0.1239714599 -0.2931741896 - 0.4264904045 -0.8298226129 -0.5781097351 - 0.1366670312 -0.3175023225 -0.3901110870 -# -Cl DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000 - 1.3787736290 -0.1239714599 0.0000000000 -0.2931741896 0.0000000000 - 0.4264904045 -0.8298226129 0.0000000000 -0.5781097351 0.0000000000 - 0.1366670312 -0.3175023225 1.0000000000 -0.3901110870 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.5510000000 1.0000000000 0.0000000000 0.0000000000 - 0.6280000000 0.0000000000 1.0000000000 0.0000000000 - 0.2540000000 0.0000000000 0.0000000000 1.0000000000 -# -Ar SZV-GTH - 1 - 3 0 1 4 1 1 - 2.6436341408 0.3737594656 0.1735190188 - 1.6948954231 -0.0996534757 -0.3100915552 - 0.5231109619 -0.8315200024 -0.5807564917 - 0.1663306660 -0.3339930084 -0.3879330451 -# -Ar DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.6436341408 0.3737594656 0.0000000000 0.1735190188 0.0000000000 - 1.6948954231 -0.0996534757 0.0000000000 -0.3100915552 0.0000000000 - 0.5231109619 -0.8315200024 0.0000000000 -0.5807564917 0.0000000000 - 0.1663306660 -0.3339930084 1.0000000000 -0.3879330451 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV2P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV3P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.8730000000 1.0000000000 0.0000000000 0.0000000000 - 0.7630000000 0.0000000000 1.0000000000 0.0000000000 - 0.3110000000 0.0000000000 0.0000000000 1.0000000000 diff --git a/tests/QMMM/QS/regtest-3/MM_POTENTIAL b/tests/QMMM/QS/regtest-3/MM_POTENTIAL deleted file mode 100644 index 80a2844baa..0000000000 --- a/tests/QMMM/QS/regtest-3/MM_POTENTIAL +++ /dev/null @@ -1,36 +0,0 @@ -&MM_FIT_POT -RADIUS 0.44 Angstrom -7 -0.230734 1.45439 Bohr -0.270339 1.09485 Bohr -0.0758554 4.90671 Bohr -0.190667 0.883485 Bohr -0.17373 1.96564 Bohr -0.127689 2.65816 Bohr -0.0951041 3.59164 Bohr -&END - -&MM_FIT_POT -RADIUS 0.78 Angstrom -7 -0.0659236 1.52746 Bohr -0.112021 1.74891 Bohr -0.0648734 4.29703 Bohr -0.0797339 3.37316 Bohr -0.0978985 2.66634 Bohr -0.113883 2.13022 Bohr -0.056382 5.56571 Bohr -&END - -&MM_FIT_POT -RADIUS 0.80 Angstrom -7 -0.0627435 1.56521 Bohr -0.1100120 2.16821 Bohr -0.0951723 2.70465 Bohr -0.0779049 3.41131 Bohr -0.0555558 5.59989 Bohr -0.0636588 4.33400 Bohr -0.1073780 1.78665 Bohr -&END - diff --git a/tests/QMMM/QS/regtest-3/POTENTIAL b/tests/QMMM/QS/regtest-3/POTENTIAL deleted file mode 100644 index 95aa33ea77..0000000000 --- a/tests/QMMM/QS/regtest-3/POTENTIAL +++ /dev/null @@ -1,2366 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# ----------------------------------------------------- -# -# Literature: - S. Goedecker, M. Teter, and J. Hutter, -# Phys. Rev. B 54, 1703 (1996). -# - C. Hartwigsen, S. Goedecker, and J. Hutter, -# Phys. Rev. B 58, 3641 (1998). -# -# GTH-potential format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) -# nprj -# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) -# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) -# . . . -# . . . -# . . . -# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), -# i=1,nprj_ppnl(nprj)) -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# nexp_ppl : Number of the local pseudopotential functions -# cexp_ppl : Coefficients of the local pseudopotential functions -# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) -# r : Radius of the non-local part for angular momentum quantum number l -# defined by the Gaussian function exponents alpha_prj_ppnl -# nprj_ppnl: Number of the non-local projectors for the angular momentum -# quantum number l -# hprj_ppnl: Coefficients of the non-local projector functions -# -################################################################################ -# -# Allelectron (full nuclear potential definitions in the GTH-format) -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 -# -Kr - ALLELECTRON ALL - 8 18 10 - 0.50000000 -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional -# PADE, which is the default for LDA. -# -################################################################################ -# -# BLYP functional -# -################################################################################ -# -H GTH-BLYP-q1 - 1 - 0.20000000 2 -4.19596147 0.73049821 - 0 -# -He GTH-BLYP-q2 - 2 - 0.20000000 2 -9.14737128 1.71197792 - 0 -# -Li GTH-BLYP-q3 - 3 - 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 -# -Be GTH-BLYP-q4 - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 -# -B GTH-BLYP-q3 - 2 1 - 0.42407181 2 -6.10890761 0.98586957 - 2 - 0.37086003 1 6.34339578 - 0.34936716 0 -# -C GTH-BLYP-q4 - 2 2 - 0.33806609 2 -9.13626871 1.42925956 - 2 - 0.30232223 1 9.66551228 - 0.28637912 0 -# -N GTH-BLYP-q5 - 2 3 - 0.28287094 2 -12.73646720 1.95107926 - 2 - 0.25523449 1 13.67893172 - 0.24313253 0 -# -O GTH-BLYP-q6 - 2 4 - 0.24342026 2 -16.99189235 2.56614206 - 2 - 0.22083140 1 18.38885102 - 0.21720070 0 -# -F GTH-BLYP-q7 - 2 5 - 0.21384014 2 -21.90241518 3.27597572 - 2 - 0.19459028 1 23.79658295 - 0.18786326 0 -# -Ne GTH-BLYP-q8 - 2 6 - 0.19000000 2 -28.61959769 4.15549516 - 2 - 0.17823784 2 27.95784886 0.83365601 - -1.07624528 - 0.15276372 1 0.33116999 -# -Na GTH-BLYP-q9 - 3 6 - 0.23396502 2 -2.68948346 -0.50947769 - 2 - 0.14977690 1 32.85715860 - 0.12319901 1 -13.99900802 -# -Mg GTH-BLYP-q10 - 4 6 - 0.20098403 2 -19.33029317 2.86005812 - 2 - 0.14107967 1 40.67473040 - 0.10456134 1 -10.73617094 -# -Al GTH-BLYP-q3 - 2 1 - 0.45000000 1 -7.66683204 - 2 - 0.49773601 2 6.46303151 -1.58386957 - 2.04476682 - 0.56545785 1 1.81826715 -# -Si GTH-BLYP-q4 - 2 2 - 0.44000000 1 -6.25958674 - 2 - 0.44465247 2 8.31460936 -2.33277947 - 3.01160535 - 0.50279207 1 2.33241791 -# -P GTH-BLYP-q5 - 2 3 - 0.43000000 1 -5.92953335 - 2 - 0.40286945 2 10.41483915 -3.13168757 - 4.04299126 - 0.45245811 1 2.95358263 -# -S GTH-BLYP-q6 - 2 4 - 0.42000000 1 -5.98880045 - 2 - 0.36973266 2 12.55648450 -3.91290459 - 5.05153810 - 0.41287571 1 3.58772114 -# -Cl GTH-BLYP-q7 - 2 5 - 0.41000000 1 -6.35705212 - 2 - 0.34311864 2 14.68134781 -4.64034312 - 5.99065720 - 0.38113517 1 4.22292428 -# -Ar GTH-BLYP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.32154985 2 16.80099893 -5.32871056 - 6.87933576 - 0.35544413 1 4.87719604 -# -Ca GTH-BLYP-q10 - 4 6 - 0.39000000 2 -4.03561119 -1.61257448 - 3 - 0.28936507 2 20.42566030 -7.23674813 - 9.34260166 - 0.31177925 2 7.53169389 -2.08537690 - 2.46745122 - 0.69141876 1 0.05522276 -# -Ti GTH-BLYP-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-BLYP-q13 - 4 6 3 - 0.37500000 2 7.09567441 -0.32225919 - 3 - 0.32984260 2 1.99203993 4.73916314 - -6.11823331 - 0.24621323 2 -5.54974480 8.76420181 - -10.36994343 - 0.24115328 1 -9.44436162 -# -Cr GTH-BLYP-q14 - 3 6 5 - 0.37000000 2 5.81498098 -0.67571792 - 3 - 0.31671447 2 2.60698311 5.06715750 - -6.54167220 - 0.23961308 2 -4.66668172 7.57290229 - -8.96037883 - 0.22092939 1 -11.18989241 -# -Mn GTH-BLYP-q15 - 4 6 5 - 0.36500000 2 6.17870291 -0.44450988 - 3 - 0.29784355 2 1.69433567 6.39053422 - -8.25014420 - 0.24582549 2 -6.53742440 7.84591162 - -9.28340782 - 0.22244655 1 -11.66961579 -# -Fe GTH-BLYP-q16 - 4 6 6 - 0.36000000 2 7.01102510 -0.22274667 - 3 - 0.27620533 2 0.61149598 7.99235733 - -10.31808895 - 0.24713005 2 -8.71055592 8.68416924 - -10.27524761 - 0.22353398 1 -12.41150401 -# -Co GTH-BLYP-q17 - 4 6 7 - 0.35500000 2 3.43297847 0.61491331 - 3 - 0.27555403 2 0.19362864 9.18128009 - -11.85298162 - 0.24312795 2 -8.92204873 9.23263048 - -10.92419570 - 0.22362456 1 -11.75878279 -# -Ni GTH-BLYP-q18 - 4 6 8 - 0.35000000 2 4.07602942 0.23312841 - 3 - 0.25714683 2 0.09878517 10.14864210 - -13.10184061 - 0.24975271 2 -8.34861501 7.26677121 - -8.59815964 - 0.21247761 1 -13.67293293 -# -Cu GTH-BLYP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.43078178 3 10.29852604 -6.05837033 1.70054574 - 10.58726032 -4.39079021 - 3.48508169 - 0.55080544 2 2.74458701 -0.86295510 - 1.02106225 - 0.26558610 1 -12.66158247 -# -Zn GTH-BLYP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39855016 3 11.95945993 -8.66522085 2.80807710 - 15.75408976 -7.25042390 - 5.75484556 - 0.54556247 2 2.51050004 -0.44032483 - 0.52099937 - 0.25168465 1 -14.32309848 -# -Ge GTH-BLYP-q4 - 2 2 - 0.54000000 0 - 3 - 0.42737427 3 7.55651469 -0.07090242 -1.72596317 - -2.71574467 4.45641774 - -3.53717192 - 0.57489897 2 0.80056266 0.71307408 - -0.84372063 - 0.78547258 1 0.21870790 -# -Br GTH-BLYP-q7 - 2 5 - 0.50000000 0 - 3 - 0.43612268 3 6.23128313 0.21889262 -1.12467641 - -2.11187548 2.90390201 - -2.30490077 - 0.45379296 2 2.46574310 0.49636818 - -0.58731075 - 0.53315603 1 0.74724056 -# -Zr GTH-BLYP-q12 - 4 6 2 - 0.47000000 2 7.68287419 -1.83482397 - 3 - 0.26098833 2 22.58608773 -8.39346102 - 10.83591158 - 0.28950143 2 8.50003567 -5.29014739 - 6.25938680 - 0.57680902 2 0.04082300 0.26426022 - -0.29964293 -# -I GTH-BLYP-q7 - 2 5 - 0.56000000 1 13.73638610 - 3 - 0.58939001 3 0.21393489 0.88456526 -0.02067022 - -1.17558896 0.05337028 - -0.04236135 - 0.54232717 2 0.28721066 0.46932671 - -0.55531485 - 0.77040506 1 0.30709615 -# -Ba GTH-BLYP-q10 - 4 6 - 0.54000000 2 24.53545105 -2.47807384 - 4 - 0.48569784 2 0.09387924 1.15171729 - -1.48686063 - 0.39622579 2 0.84537359 -1.74106987 - 2.06006165 - 0.66014281 1 0.42755776 - 0.30049122 1 -19.65179380 -# -Ba GTH-BLYP-q2 - 2 - 1.20000000 0 - 3 - 1.03638675 3 1.42164527 -0.44534139 -0.07451309 - 0.45373771 0.19239197 - -0.15270639 - 1.25440147 2 0.73041014 -0.29211206 - 0.34563165 - 0.87881774 1 -0.85472852 -# -W GTH-BLYP-q14 - 4 6 4 - 0.54000000 2 6.68380890 -0.31709158 - 3 - 0.39238521 3 -1.92936041 4.30955402 2.23540296 - -1.92772713 -5.77178561 - 4.58121281 - 0.39242369 2 -5.22265341 6.11414396 - -7.23435270 - 0.37281208 2 -6.46250589 7.70934709 - -8.74157793 -# -################################################################################ -# -# BP functional -# -################################################################################ -# -H GTH-BP-q1 - 1 - 0.20000000 2 -4.18576872 0.72693955 - 0 -# -He GTH-BP-q2 - 2 - 0.20000000 2 -9.13007508 1.70547521 - 0 -# -Li GTH-BP-q3 - 3 - 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 -# -Be GTH-BP-q4 - 4 - 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 -# -B GTH-BP-q3 - 2 1 - 0.41689069 2 -5.92229378 0.92456157 - 2 - 0.37107711 1 6.29599634 - 0.35853552 0 -# -C GTH-BP-q4 - 2 2 - 0.33679692 2 -8.86848685 1.35447596 - 2 - 0.30241022 1 9.62271161 - 0.28961690 0 -# -N GTH-BP-q5 - 2 3 - 0.28309178 2 -12.45088915 1.87519554 - 2 - 0.25528977 1 13.63656889 - 0.24443710 0 -# -O GTH-BP-q6 - 2 4 - 0.24401839 2 -16.70590802 2.49292672 - 2 - 0.22086487 1 18.34759371 - 0.21290362 0 -# -F GTH-BP-q7 - 2 5 - 0.21448854 2 -21.61832219 3.20543202 - 2 - 0.19461036 1 23.75712327 - 0.18640875 0 -# -Ne GTH-BP-q8 - 2 6 - 0.19000000 2 -27.05603079 4.33563519 - 2 - 0.17609718 2 28.15075707 0.83365601 - -1.07624528 - 0.19349680 1 -0.24066336 -# -Na GTH-BP-q1 - 1 - 0.75473588 1 -2.13985326 - 2 - 0.72207334 2 2.08932802 -0.33891173 - 0.43753317 - 0.87531990 1 0.49722485 -# -Na GTH-BP-q9 - 3 6 - 0.21033221 2 1.69258850 0.50357981 - 2 - 0.13173054 1 40.12933608 - 0.14067337 1 -12.69190352 -# -Mg GTH-BP-q10 - 4 6 - 0.20344528 2 -19.14863290 2.82311627 - 2 - 0.14101308 1 40.61528144 - 0.10485644 1 -10.81236006 -# -Al GTH-BP-q3 - 2 1 - 0.45000000 1 -7.51792352 - 2 - 0.48626591 2 6.97775636 -1.91568248 - 2.47313545 - 0.56192765 1 1.85584177 -# -Si GTH-BP-q4 - 2 2 - 0.44000000 1 -6.31784112 - 2 - 0.43603553 2 8.90462481 -2.69406309 - 3.47802049 - 0.49841919 1 2.41937486 -# -P GTH-BP-q5 - 2 3 - 0.43000000 1 -5.89229627 - 2 - 0.39681575 2 10.93288778 -3.45803253 - 4.46430080 - 0.44912129 1 3.03004831 -# -S GTH-BP-q6 - 2 4 - 0.42000000 1 -6.03304243 - 2 - 0.36545997 2 13.05126503 -4.21706733 - 5.44421051 - 0.41024550 1 3.67822896 -# -Cl GTH-BP-q7 - 2 5 - 0.41000000 1 -6.39460178 - 2 - 0.34001772 2 15.11347341 -4.90811514 - 6.33634940 - 0.37914105 1 4.30633607 -# -Ar GTH-BP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31922565 2 17.15805529 -5.55332249 - 7.16930851 - 0.35391145 1 4.94347383 -# -Ca GTH-BP-q10 - 4 6 - 0.39000000 2 -5.15066460 -1.27635919 - 3 - 0.29180561 2 20.37501847 -6.39225402 - 8.25236446 - 0.30585091 2 8.08679088 -2.35194765 - 2.78286198 - 0.69084590 1 0.05057463 -# -Sc GTH-BP-q11 - 4 6 1 - 0.38500000 2 8.15113811 -0.54578786 - 3 - 0.36408582 2 2.63374349 3.01189542 - -3.88834027 - 0.24337293 2 -2.59643301 7.97785435 - -9.43952457 - 0.25316272 1 -8.16168667 -# -Ti GTH-BP-q12 - 4 6 2 - 0.38000000 2 8.75240544 -0.72051287 - 3 - 0.33725619 2 2.57793688 3.67192953 - -4.74044064 - 0.24244686 2 -4.63571761 8.84700754 - -10.46792049 - 0.24327738 1 -9.40815808 -# -V GTH-BP-q13 - 4 6 3 - 0.37500000 2 7.15179161 -0.34356487 - 3 - 0.32978741 2 1.96706044 4.72624160 - -6.10155167 - 0.24617385 2 -5.58236403 8.79691014 - -10.40864444 - 0.24115908 1 -9.44742960 -# -Cr GTH-BP-q14 - 3 6 5 - 0.37000000 2 5.65864275 -0.68098927 - 3 - 0.31450745 2 2.82535174 5.00194988 - -6.45748952 - 0.24079099 2 -4.43722064 7.25268232 - -8.58148945 - 0.22035720 1 -11.18549799 -# -Mn GTH-BP-q15 - 4 6 5 - 0.36500000 2 6.08697327 -0.45767881 - 3 - 0.29664936 2 1.82641604 6.37301365 - -8.22752524 - 0.24691092 2 -6.51555304 7.91051030 - -9.35984201 - 0.22235797 1 -11.61828411 -# -Fe GTH-BP-q16 - 4 6 6 - 0.36000000 2 6.76627078 -0.22960467 - 3 - 0.27801949 2 0.64092335 7.90310889 - -10.20286971 - 0.25211093 2 -7.91342590 7.66613465 - -9.07069285 - 0.22286543 1 -12.38774903 -# -Co GTH-BP-q17 - 4 6 7 - 0.35500000 2 3.11870813 0.60978675 - 3 - 0.27344715 2 0.60869990 9.05959793 - -11.69589063 - 0.24486484 2 -8.73194160 9.19441838 - -10.87898254 - 0.22321373 1 -11.65940289 -# -Ni GTH-BP-q18 - 4 6 8 - 0.35000000 2 1.98092026 0.67873534 - 3 - 0.26151729 2 0.64051423 9.97129765 - -12.87288991 - 0.22299669 2 -11.03584887 12.32415881 - -14.58214136 - 0.21531615 1 -12.60737765 -# -Cu GTH-BP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42826021 3 9.92997278 -6.73378071 2.06123370 - 12.04587038 -5.32208253 - 4.22427205 - 0.56179993 2 2.52706517 -0.76026621 - 0.89955911 - 0.26481830 1 -12.79028986 -# -Zn GTH-BP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39853504 3 11.71430184 -8.95271466 3.10389577 - 16.60639177 -8.01422441 - 6.36109342 - 0.54277993 2 2.59454952 -0.56410898 - 0.66746275 - 0.25119891 1 -14.42369639 -# -Zr GTH-BP-q12 - 4 6 2 - 0.47000000 2 7.71710396 -1.87349588 - 3 - 0.26012850 2 23.33316266 -8.48756302 - 10.95739674 - 0.28909449 2 8.57471102 -5.33803887 - 6.31605277 - 0.57923104 2 0.03180631 0.27415481 - -0.31086233 -# -Ru GTH-BP-q16 - 3 6 7 - 0.43000000 2 14.95348689 -0.02426473 - 3 - 0.35723814 2 -1.36117090 5.92761103 - -7.65251293 - 0.36153743 2 -4.67111662 4.55280703 - -5.38695393 - 0.47093469 2 0.51873585 -2.29176040 - 2.59861204 -# -Cs GTH-BP-q1 - 1 - 1.20000000 0 - 3 - 1.15311278 3 0.93256439 0.00814108 -0.14921814 - -0.25321342 0.38527959 - -0.30580619 - 1.29745832 2 0.63229903 -0.43114835 - 0.51014161 - 1.01147944 1 -0.69777439 -# -Cs GTH-BP-q9 - 3 6 - 0.54000000 2 33.18925821 -2.80669630 - 4 - 0.44888547 2 -3.15382781 3.31288554 - -4.27691685 - 0.36087547 2 -5.24766705 3.25354825 - -3.84965020 - 0.76171895 1 0.18517971 - 0.33862935 1 -16.82118432 -# -################################################################################ -# -# HCTH120 functional -# -################################################################################ -# -H GTH-HCTH120-q1 - 1 - 0.20000000 2 -4.17956174 0.72571934 - 0 -# -O GTH-HCTH120-q6 - 2 4 - 0.24476117 2 -16.35853832 2.42680904 - 2 - 0.22092765 1 18.29885210 - 0.21259318 0 -# -Ar GTH-HCTH120-q8 - 2 6 - 0.40000000 1 -7.01660399 - 2 - 0.31726372 2 17.43470209 -5.68655497 - 7.34131090 - 0.35199759 1 4.99753699 -# -################################################################################ -# -# HCTH407 functional -# -################################################################################ -# -H GTH-HCTH407-q1 - 1 - 0.20000000 2 -4.17855435 0.72595112 - 0 -# -O GTH-HCTH407-q6 - 2 4 - 0.24634413 2 -16.39807931 2.45634724 - 2 - 0.22101140 1 18.29754812 - 0.21441275 0 -# -################################################################################ -# -# PADE functional -# -################################################################################ -# -H GTH-PADE-q1 - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE-q2 - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE-q1 - 1 - 0.78755305 2 -1.89261247 0.28605968 - 2 - 0.66637518 1 1.85881111 - 1.07930561 1 -0.00589504 -# -Li GTH-PADE-q3 - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE-q2 - 2 - 0.73900865 2 -2.59295078 0.35483893 - 2 - 0.52879656 1 3.06166591 - 0.65815348 1 0.09246196 -# -Be GTH-PADE-q4 - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE-q3 - 2 1 - 0.43392956 2 -5.57864173 0.80425145 - 2 - 0.37384326 1 6.23392822 - 0.36039317 0 -# -C GTH-PADE-q4 - 2 2 - 0.34883045 2 -8.51377110 1.22843203 - 2 - 0.30455321 1 9.52284179 - 0.23267731 0 -# -N GTH-PADE-q5 - 2 3 - 0.28917923 2 -12.23481988 1.76640728 - 2 - 0.25660487 1 13.55224272 - 0.27013369 0 -# -O GTH-PADE-q6 - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 -# -F GTH-PADE-q7 - 2 5 - 0.21852465 2 -21.30736112 3.07286942 - 2 - 0.19556721 1 23.58494211 - 0.17426832 0 -# -Ne GTH-PADE-q8 - 2 6 - 0.19000000 2 -27.69285182 4.00590585 - 2 - 0.17948804 2 28.50609828 0.41682801 - -1.07624528 - 0.21491271 1 -0.00008991 -# -Na GTH-PADE-q1 - 1 - 0.88550938 1 -1.23886713 - 2 - 0.66110390 2 1.84727135 -0.22540903 - 0.58200362 - 0.85711928 1 0.47113258 -# -Na GTH-PADE-q9 - 3 6 - 0.24631780 2 -7.54559253 1.12599671 - 2 - 0.14125125 1 36.55698653 - 0.13966840 1 -10.39208332 -# -Mg GTH-PADE-q10 - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE-q3 - 2 1 - 0.45000000 1 -8.49135116 - 2 - 0.46010427 2 5.08833953 -1.03784325 - 2.67969975 - 0.53674439 1 2.19343827 -# -Si GTH-PADE-q4 - 2 2 - 0.44000000 1 -7.33610297 - 2 - 0.42273813 2 5.90692831 -1.26189397 - 3.25819622 - 0.48427842 1 2.72701346 -# -P GTH-PADE-q5 - 2 3 - 0.43000000 1 -6.65421981 - 2 - 0.38980284 2 6.84213556 -1.49369090 - 3.85669332 - 0.44079585 1 3.28260592 -# -S GTH-PADE-q6 - 2 4 - 0.42000000 1 -6.55449184 - 2 - 0.36175665 2 7.90530250 -1.73188130 - 4.47169830 - 0.40528502 1 3.86657900 -# -Cl GTH-PADE-q7 - 2 5 - 0.41000000 1 -6.86475431 - 2 - 0.33820832 2 9.06223968 -1.96193036 - 5.06568240 - 0.37613709 1 4.46587640 -# -Ar GTH-PADE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31738081 2 10.24948699 -2.16984522 - 5.60251627 - 0.35161921 1 4.97880101 -# -K GTH-PADE-q1 - 1 - 0.95000000 0 - 3 - 0.95536396 3 0.91461200 -0.11136800 -0.07324712 - 0.28755094 0.18912326 - -0.30022386 - 1.08641063 2 0.31546177 -0.02881727 - 0.06819409 - 0.72060608 1 -1.52951361 -# -K GTH-PADE-q9 - 3 6 - 0.40000000 2 -4.98934751 -0.75604821 - 2 - 0.29482550 2 11.23870466 -2.73733893 - 7.06777871 - 0.32235865 2 5.25670239 -0.39677748 - 0.93894690 -# -Ca GTH-PADE-q10 - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Ca GTH-PADE-q2 - 2 - 0.80000000 0 - 3 - 0.66973721 3 1.64501442 -0.59004546 0.07221571 - 1.52349082 -0.18646017 - 0.29599634 - 0.94647402 2 0.58547894 -0.05338365 - 0.12632878 - 0.52654998 1 -3.03232095 -# -Sc GTH-PADE-q11 - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Sc GTH-PADE-q3 - 2 0 1 - 0.75000000 0 - 3 - 0.59707941 3 1.83576833 -0.67169514 0.34607449 - 1.73430939 -0.89356049 - 1.41848330 - 0.84799438 2 0.78412669 -0.10426371 - 0.24673297 - 0.45465318 1 -3.85924078 -# -Ti GTH-PADE-q12 - 4 6 2 - 0.38000000 2 7.54878947 -0.58837666 - 3 - 0.33423466 2 6.92573970 1.21689330 - -3.14200499 - 0.24241582 2 5.07908650 2.65559321 - -6.28428053 - 0.24294750 1 -9.12589591 -# -Ti GTH-PADE-q4 - 2 0 2 - 0.72000000 0 - 3 - 0.52841076 3 1.86661330 -0.55779994 0.89250253 - 1.44023325 -2.30443161 - 3.65817177 - 0.79114554 2 0.96791577 -0.11016023 - 0.26068669 - 0.40871178 1 -4.82645635 -# -V GTH-PADE-q13 - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -V GTH-PADE-q5 - 2 0 3 - 0.69000000 0 - 3 - 0.51470421 3 2.20866978 -0.73461318 0.75055919 - 1.89676307 -1.93793550 - 3.07637723 - 0.74350381 2 1.11575121 -0.12113126 - 0.28664887 - 0.37488959 1 -5.84163317 -# -Cr GTH-PADE-q14 - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252229 - -4.13769475 - 0.24108963 2 3.16158758 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Cr GTH-PADE-q6 - 1 0 5 - 0.66000000 0 - 3 - 0.49857767 3 2.40075556 -0.80261251 0.72025801 - 2.07233658 -1.85969818 - 2.95217934 - 0.71976824 2 1.14555658 -0.11757619 - 0.27823604 - 0.35434060 1 -6.61587832 -# -Mn GTH-PADE-q15 - 4 6 5 - 0.36500000 2 6.74868332 -0.57656900 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Mn GTH-PADE-q7 - 2 0 5 - 0.64000000 0 - 3 - 0.48124608 3 2.79903057 -0.96286281 0.62594958 - 2.48610107 -1.61619487 - 2.56562982 - 0.66930432 2 1.36877564 -0.13385695 - 0.31676337 - 0.32776314 1 -7.99541785 -# -Fe GTH-PADE-q16 - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768563 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Fe GTH-PADE-q8 - 2 0 6 - 0.61000000 0 - 3 - 0.45448201 3 3.01664046 -1.00040646 0.79478164 - 2.58303836 -2.05211737 - 3.25763534 - 0.63890282 2 1.49964199 -0.13812935 - 0.32687369 - 0.30873177 1 -9.14535371 -# -Co GTH-PADE-q17 - 4 6 7 - 0.35500000 2 3.41839094 0.48207819 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043557 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Co GTH-PADE-q9 - 2 0 7 - 0.58000000 0 - 3 - 0.44045735 3 3.33497825 -1.11276628 0.75413363 - 2.87315017 -1.94716465 - 3.09102805 - 0.61004847 2 1.63400481 -0.15047260 - 0.35608316 - 0.29166058 1 -10.35880017 -# -Ni GTH-PADE-q10 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Ni GTH-PADE-q18 - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892931 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Cu GTH-PADE-q1 - 1 - 0.58000000 0 - 3 - 0.84328288 3 0.97578662 0.31838619 -0.03250652 - -0.82206962 0.08393146 - -0.13323707 - 1.08954266 2 0.02457986 0.10522210 - -0.24900093 - 1.29160225 1 -0.06529208 -# -Cu GTH-PADE-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42373431 3 3.88805001 -1.26901549 0.55872509 - 3.27658391 -1.44262198 - 2.29009139 - 0.57217697 2 1.75127242 -0.15844220 - 0.37494269 - 0.26614275 1 -12.67695749 -# -Zn GTH-PADE-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.40086620 3 4.27870973 -1.40486350 0.69522313 - 3.62734196 -1.79505840 - 2.84956686 - 0.53961806 2 2.02388400 -0.18244417 - 0.43174171 - 0.25215059 1 -14.33836841 -# -Zn GTH-PADE-q2 - 2 - 0.57000000 0 - 3 - 0.64071219 3 2.08855724 0.08453570 -0.22965773 - -0.21827024 0.59297371 - -0.94131659 - 0.96760483 2 0.16354600 0.09596150 - -0.22708635 - 1.33035200 1 0.01048578 -# -Zn GTH-PADE-q20 - 4 6 10 - 0.34000000 2 -0.62164886 1.27422289 - 3 - 0.23892824 2 0.30844368 12.35877752 - -15.95511318 - 0.23960139 2 -9.43744220 8.39596370 - -9.93423822 - 0.20656246 1 -14.03217427 -# -Ga GTH-PADE-q13 - 3 0 10 - 0.49000000 0 - 3 - 0.38471302 3 4.83177912 -1.64143552 0.69123928 - 4.23816829 -1.78477215 - 2.83323796 - 0.58613014 2 1.94052725 0.12666261 - -0.29973843 - 0.24080302 1 -15.79567538 -# -Ga GTH-PADE-q3 - 2 1 - 0.56000000 0 - 3 - 0.61079074 3 2.36932516 0.09644314 -0.13462450 - -0.24901512 0.34759896 - -0.55179624 - 0.70459583 2 0.74630529 0.21683799 - -0.51313234 - 0.98257967 1 0.07543656 -# -Ge GTH-PADE-q4 - 2 2 - 0.54000000 0 - 3 - 0.49374254 3 3.82689099 -0.42611775 -0.32795553 - 1.10023129 0.84677753 - -1.34421765 - 0.60106438 2 1.36251781 0.26511216 - -0.62736987 - 0.78836851 1 0.19120485 -# -As GTH-PADE-q5 - 2 3 - 0.52000000 0 - 3 - 0.45640025 3 4.56076106 -0.65545935 -0.33517391 - 1.69238876 0.86541531 - -1.37380421 - 0.55056168 2 1.81224664 0.27329186 - -0.64672658 - 0.68528272 1 0.31237276 -# -Se GTH-PADE-q6 - 2 4 - 0.51000000 0 - 3 - 0.43253108 3 5.14513084 -0.79473967 -0.33405137 - 2.05200900 0.86251693 - -1.36920317 - 0.47247252 2 2.85880607 0.24960384 - -0.59067050 - 0.61342013 1 0.43482888 -# -Br GTH-PADE-q7 - 2 5 - 0.50000000 0 - 3 - 0.42820734 3 5.39883713 -0.70499608 -0.32301656 - 1.82029205 0.83402517 - -1.32397392 - 0.45532308 2 3.10882269 0.26715405 - -0.63220188 - 0.55784727 1 0.55590294 -# -Kr GTH-PADE-q8 - 2 6 - 0.50000000 0 - 3 - 0.41075893 3 5.91119429 -0.76196004 -0.35573234 - 1.96737236 0.91849694 - -1.45806869 - 0.43025641 2 3.52435692 0.29208431 - -0.69119763 - 0.51712005 1 0.62922850 -# -Rb GTH-PADE-q1 - 1 - 1.09620685 2 0.84733274 -0.74812032 - 3 - 0.95569909 3 0.88746022 -0.34976454 -0.00164684 - 0.90308815 0.00425212 - -0.00675003 - 1.15668058 2 0.46173448 -0.14203355 - 0.33611273 - 0.66432256 1 -1.36293829 -# -Rb GTH-PADE-q9 - 3 6 - 0.49000000 2 4.50415106 -0.74101810 - 3 - 0.28230077 2 9.53632920 -3.67415744 - 9.48663373 - 0.30188614 2 2.20959243 -2.31371511 - 5.47524928 - 0.51489528 1 0.44937574 -# -Sr GTH-PADE-q10 - 4 6 - 0.48000000 2 5.57145509 -1.07996304 - 3 - 0.27544056 2 9.99513531 -3.61608019 - 9.33667892 - 0.30224313 2 3.16912572 -1.71111259 - 4.04923144 - 0.50204544 1 0.43872821 -# -Sr GTH-PADE-q2 - 2 - 1.01000000 2 0.68474888 -0.06212465 - 3 - 0.83756431 3 1.20039504 -0.35889978 -0.07706135 - 0.92667525 0.19897155 - -0.31585755 - 1.17417825 2 0.43998339 -0.00771915 - 0.01826685 - 0.74317548 1 -1.38699026 -# -Y GTH-PADE-q11 - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967898 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Y GTH-PADE-q3 - 2 0 1 - 0.90000000 1 -0.34389132 - 3 - 0.78245699 3 1.52065466 -0.57489340 -0.04611453 - 1.48436836 0.11906721 - -0.18901334 - 1.00807397 2 0.79309422 -0.05899974 - 0.13961886 - 0.65385059 2 -1.25692979 0.03323415 - -0.07536797 -# -Zr GTH-PADE-q12 - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411720 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902044 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Zr GTH-PADE-q4 - 2 0 2 - 0.75000000 1 -0.78261098 - 3 - 0.64999821 3 1.73987747 -0.92494916 0.29407499 - 2.38820846 -0.75929835 - 1.20534876 - 0.87440769 2 1.01829381 -0.22321509 - 0.52822332 - 0.63066761 2 -1.17391058 -0.09356197 - 0.21217861 -# -Nb GTH-PADE-q13 - 3 6 4 - 0.46000000 2 6.49406426 -1.83768021 - 3 - 0.24868531 2 12.40267367 -4.40226810 - 11.36660736 - 0.27339385 2 3.77628144 -2.07243755 - 4.90428236 - 0.46303255 2 0.41535030 -0.03813977 - 0.08649287 -# -Nb GTH-PADE-q5 - 1 0 4 - 0.72400000 1 4.02105754 - 3 - 0.69970828 2 1.53265135 -0.55316427 - 1.42826399 - 0.84667164 2 0.60967518 -0.25218878 - 0.59678758 - 0.51607226 2 -2.69682992 0.74741000 - -1.69496657 -# -Mo GTH-PADE-q14 - 3 6 5 - 0.45000000 2 6.28568221 -2.23304572 - 3 - 0.25315413 2 12.32297742 -3.96895187 - 10.24778966 - 0.27580605 2 4.24039118 -1.98494381 - 4.69723438 - 0.58239730 2 0.40037465 0.13423957 - -0.30442674 -# -Mo GTH-PADE-q6 - 1 0 5 - 0.69900000 1 7.99586821 - 3 - 0.67812595 2 1.28960728 -0.38656751 - 0.99811301 - 0.80077140 2 0.30141227 -0.31338933 - 0.74161451 - 0.45338393 2 -2.80970771 3.00775463 - -6.82094635 -# -Tc GTH-PADE-q15 - 3 6 6 - 0.43000001 2 14.91001129 1.04638147 - 3 - 0.36972111 2 3.91740844 2.04044213 - -5.26839892 - 0.35777235 2 -0.27000007 1.57949660 - -3.73777116 - 0.51048733 2 -1.58670910 -0.49930056 - 1.13230724 -# -Tc GTH-PADE-q7 - 1 0 6 - 0.67300000 1 13.31538067 - 3 - 0.67761188 2 0.81921767 -0.13495785 - 0.34845968 - 0.78427538 2 0.02867266 -0.27820911 - 0.65836292 - 0.51988975 2 -5.98422427 -0.31829379 - 0.72182246 -# -Ru GTH-PADE-q16 - 3 6 7 - 0.43000000 2 13.58257130 0.59622675 - 3 - 0.36408374 2 4.48063220 2.04055059 - -5.26867898 - 0.36405317 2 -0.32037214 1.29296495 - -3.05971352 - 0.49585036 2 -1.59787017 -0.51393501 - 1.16549505 -# -Ru GTH-PADE-q8 - 1 0 7 - 0.64721429 1 8.68772333 - 3 - 0.62565612 2 1.63786602 -0.51484914 - 1.32933477 - 0.74642487 2 0.63901157 -0.27483407 - 0.65037612 - 0.44035802 2 -4.88336495 1.35098513 - -3.06374629 -# -Rh GTH-PADE-q17 - 3 6 8 - 0.42000000 2 15.22501231 0.41591144 - 3 - 0.35005185 2 4.71529244 2.24847003 - -5.80552464 - 0.35025339 2 -0.50469386 1.42536937 - -3.37303956 - 0.49694980 2 -1.68559431 -0.61192128 - 1.38770701 -# -Rh GTH-PADE-q9 - 1 0 8 - 0.62142857 1 5.39796233 - 3 - 0.59807882 2 2.24211131 -0.83330982 - 2.15159669 - 0.70958567 2 1.15527830 -0.29785195 - 0.70484635 - 0.36920687 2 -1.05305819 4.81701344 - -10.92395969 -# -Pd GTH-PADE-q10 - 0 0 10 - 0.59600000 1 5.20966476 - 3 - 0.58220422 2 2.41107608 -0.89811394 - 2.31892024 - 0.68878713 2 1.22725330 -0.32032214 - 0.75802053 - 0.44283523 2 -4.37713124 -0.18223540 - 0.41327105 -# -Pd GTH-PADE-q18 - 2 6 10 - 0.41000000 2 7.74080288 -3.49552344 - 3 - 0.22665064 2 15.68903474 -5.05860804 - 13.06126979 - 0.26538109 2 6.38482203 -1.11592132 - 2.64075183 - 0.46990217 2 0.62474589 0.10712927 - -0.24294634 -# -Ag GTH-PADE-q1 - 1 - 0.65000000 1 -2.37606096 - 3 - 1.01270456 3 0.89793134 0.28982424 0.00726736 - -0.74832297 -0.01876424 - 0.02978730 - 1.23584202 2 0.13008068 0.11726324 - -0.27749548 - 1.01615913 1 -0.03884235 -# -Ag GTH-PADE-q11 - 1 0 10 - 0.57000000 1 1.01705324 - 3 - 0.49890039 3 2.99028401 -1.51526425 0.53817162 - 3.91239548 -1.38955314 - 2.20584723 - 0.63000853 2 1.81396786 -0.55123072 - 1.30444997 - 0.38765955 2 -3.42007573 0.44975502 - -1.01994852 -# -Cd GTH-PADE-q12 - 2 0 10 - 0.55000000 1 2.38271306 - 3 - 0.49150479 3 3.20793247 -1.60378823 0.38651363 - 4.14096341 -0.99797391 - 1.58423446 - 0.59856481 2 1.94014994 -0.64058146 - 1.51589242 - 0.37787436 2 -4.19007193 0.33960669 - -0.77015558 -# -Cd GTH-PADE-q2 - 2 - 0.62500000 1 -1.79683799 - 3 - 0.82846467 3 1.48529241 0.16450606 -0.09953846 - -0.42475283 0.25700719 - -0.40798627 - 0.97287254 2 0.46920843 0.18936149 - -0.44811107 - 1.24094900 1 0.06541164 -# -In GTH-PADE-q13 - 2 1 10 - 0.53000000 1 2.39540385 - 3 - 0.47408054 3 3.55441064 -1.84126870 0.38183068 - 4.75413535 -0.98588258 - 1.56504008 - 0.55981945 2 2.22366425 -0.86006177 - 2.03527762 - 0.36048751 2 -4.56641372 0.34120718 - -0.77378515 -# -In GTH-PADE-q3 - 2 1 - 0.61000000 1 2.86577676 - 3 - 0.77060197 3 1.25619360 0.15385620 -0.06790534 - -0.39725499 0.17533083 - -0.27832906 - 0.85813160 2 0.49445864 0.16091263 - -0.38078878 - 1.08869090 1 0.12920778 -# -Sn GTH-PADE-q4 - 2 2 - 0.60500000 1 4.61091234 - 3 - 0.66354369 3 1.64879146 0.05498623 -0.14066273 - -0.14197384 0.36318961 - -0.57654563 - 0.74586492 2 0.76935544 0.18807652 - -0.44507028 - 0.94445897 1 0.22511508 -# -Sb GTH-PADE-q5 - 2 3 - 0.59000000 1 6.68022783 - 3 - 0.59768356 3 1.95147672 -0.01453812 -0.19191821 - 0.03753727 0.49553069 - -0.78663058 - 0.67212204 2 0.97031285 0.19722998 - -0.46673132 - 0.85655729 1 0.30010262 -# -Te GTH-PADE-q6 - 2 4 - 0.57500000 1 9.38708481 - 3 - 0.55645602 3 2.04689031 0.01136047 -0.21497109 - -0.02933260 0.55505297 - -0.88111927 - 0.61526187 2 1.03347754 0.20333245 - -0.48117240 - 0.80510072 1 0.31741073 -# -I GTH-PADE-q7 - 2 5 - 0.56000000 1 14.66182521 - 3 - 0.55283008 3 1.33805374 0.32333643 -0.11404312 - -0.83485108 0.29445806 - -0.46743768 - 0.56225147 2 0.67449617 0.24415947 - -0.57778677 - 0.79432495 1 0.22434543 -# -Xe GTH-PADE-q8 - 2 6 - 0.56000000 1 12.73427972 - 3 - 0.50737118 3 2.23645069 0.15629453 -0.27630330 - -0.40355073 0.71341207 - -1.13250655 - 0.54102371 2 1.13004299 0.31810090 - -0.75276413 - 0.72982111 1 0.28013078 -# -Cs GTH-PADE-q1 - 1 - 1.20000000 0 - 3 - 1.22473727 3 0.61152657 -0.09288578 -0.07173455 - 0.23983004 0.18521782 - -0.29402418 - 1.28047759 2 0.24489277 -0.09604275 - 0.22727863 - 1.10752212 1 -0.54216260 -# -Cs GTH-PADE-q9 - 3 6 - 0.54000000 2 35.23443810 -3.31807009 - 4 - 0.45682103 2 -0.28237849 1.07705949 - -2.78095565 - 0.36246700 2 -2.69673321 0.96809883 - -2.29093996 - 0.76146205 1 0.18375440 - 0.33350703 1 -17.94825944 -# -Ba GTH-PADE-q10 - 4 6 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672903 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 - 2 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716819 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -La GTH-PADE-q11 - 4 6 1 - 0.53500000 2 19.90930823 -1.47483023 - 4 - 0.55177542 2 1.29327192 0.43447877 - -1.12181937 - 0.47630806 3 1.17252682 0.35023609 0.00887640 - -0.82880986 -0.02100539 - 0.02985728 - 0.62667220 1 0.32837704 - 0.29931017 1 -18.26943896 -# -Ce GTH-PADE-q12 - 4 6 0 2 - 0.53500000 2 18.84746984 -0.76563607 - 4 - 0.52179048 2 1.32161643 0.65857911 - -1.70044394 - 0.47032440 2 0.97264078 0.61330161 - -1.45133651 - 0.70359268 1 0.07424079 - 0.30671668 1 -17.21478997 -# -Pr GTH-PADE-q13 - 4 6 0 3 - 0.53208333 2 18.42473909 -0.65766893 - 4 - 0.52684996 2 1.01262106 0.66537143 - -1.71798165 - 0.45889736 2 1.11706004 0.78265878 - -1.85210872 - 0.74760989 1 0.01757109 - 0.30077296 1 -17.89711891 -# -Nd GTH-PADE-q14 - 4 6 0 4 - 0.52916670 2 17.81503043 -0.59479767 - 4 - 0.50299986 2 1.52910988 0.83413680 - -2.15373194 - 0.46701290 2 0.72155346 0.69619548 - -1.64749920 - 0.32528958 1 -0.54324017 - 0.29474281 1 -18.52022760 -# -Pm GTH-PADE-q15 - 4 6 0 5 - 0.52625000 2 18.25172292 -0.49210744 - 4 - 0.48987856 2 1.30897757 0.97124774 - -2.50775088 - 0.47226017 2 0.16051238 0.66146221 - -1.56530528 - 0.47370914 1 -0.42995241 - 0.29152652 1 -19.30505668 -# -Sm GTH-PADE-q16 - 4 6 0 6 - 0.52333337 2 17.20679172 -0.53280292 - 4 - 0.47967676 2 1.72363519 1.02996853 - -2.65936731 - 0.49059775 2 -0.08240311 0.46948681 - -1.11100858 - 0.47084026 1 -0.41063034 - 0.28404049 1 -19.98429201 -# -Eu GTH-PADE-q17 - 4 6 0 7 - 0.52041668 2 17.37351625 -0.64846778 - 4 - 0.46904261 2 1.76363790 1.12972280 - -2.91693172 - 0.44590722 2 0.51804594 0.90228057 - -2.13518555 - 0.49003840 1 -0.42611996 - 0.27840128 1 -20.94652763 -# -Gd GTH-PADE-q18 - 4 6 0 8 - 0.51750004 2 17.51255640 -0.71953420 - 4 - 0.46201372 2 1.55185591 1.18850339 - -3.06870256 - 0.45695327 2 -0.05834713 0.71741382 - -1.69771095 - 0.48236813 1 -0.56260077 - 0.27338980 1 -21.92349011 -# -Tb GTH-PADE-q19 - 4 6 0 9 - 0.51458335 2 17.60361623 -0.82808004 - 4 - 0.44869440 2 1.71848088 1.33046245 - -3.43523929 - 0.42422013 2 0.56239978 1.17553634 - -2.78182671 - 0.48280866 1 -0.62580219 - 0.26825995 1 -22.91169709 -# -Dy GTH-PADE-q20 - 4 6 0 10 - 0.51166666 2 16.99433138 -0.95529792 - 4 - 0.44059045 2 1.94031950 1.37870375 - -3.55979777 - 0.43464206 2 0.01431536 0.86469334 - -2.04623793 - 0.46722880 1 -0.66892417 - 0.26167045 1 -23.92235817 -# -Ho GTH-PADE-q21 - 4 6 0 11 - 0.50875002 2 16.78157003 -1.17351448 - 4 - 0.43221176 2 2.05279689 1.42314101 - -3.67453429 - 0.42013792 2 0.25329464 0.99529117 - -2.35528878 - 0.44713057 1 -0.74286267 - 0.25499226 1 -25.19721081 -# -Er GTH-PADE-q22 - 4 6 0 12 - 0.50583333 2 17.10529281 -1.43095318 - 4 - 0.41994801 2 2.14450257 1.54307528 - -3.98420323 - 0.41445530 2 0.05408736 0.96959341 - -2.29447680 - 0.41838497 1 -0.99900632 - 0.24912591 1 -26.69680936 -# -Tm GTH-PADE-q23 - 4 6 0 13 - 0.50291669 2 17.24729254 -1.62769708 - 4 - 0.41337286 2 1.94719583 1.59627195 - -4.12155644 - 0.40992301 2 -0.09449281 0.93984837 - -2.22408718 - 0.39287009 1 -1.35330770 - 0.24391696 1 -28.10415875 -# -Yb GTH-PADE-q24 - 4 6 0 14 - 0.50000000 2 17.35714421 -1.77391642 - 4 - 0.40230918 2 2.12077095 1.86019003 - -4.80298999 - 0.41435774 2 -0.92321216 0.70931244 - -1.67853959 - 0.44402468 1 -0.88996733 - 0.23829829 1 -29.93285367 -# -Lu GTH-PADE-q25 - 4 6 1 14 - 0.49700000 2 17.03705292 -1.66161023 - 4 - 0.39120615 2 2.18467779 2.10393860 - -5.43234610 - 0.39389567 2 -0.71981878 1.15101512 - -2.72379890 - 0.43651827 1 -1.17324513 - 0.23262926 1 -31.85226177 -# -Hf GTH-PADE-q12 - 4 6 2 - 0.56000000 2 5.13480056 0.52919062 - 3 - 0.42281035 3 2.56444209 2.32910852 0.27075363 - -6.01373234 -0.69908286 - 1.10975964 - 0.47268130 2 -1.02527490 0.79129612 - -1.87254839 - 0.42638752 2 1.45936326 2.32948018 - -5.28276448 -# -Ta GTH-PADE-q13 - 4 6 3 - 0.55000000 2 4.54623627 0.77942234 - 3 - 0.42185350 3 2.70813558 2.24282880 0.23120613 - -5.79095906 -0.59697167 - 0.94766314 - 0.46134516 2 -0.72485277 0.93609767 - -2.21521141 - 0.41099434 2 1.34849472 2.37542018 - -5.38694662 -# -Ta GTH-PADE-q5 - 2 0 3 - 0.74400000 1 3.62311645 - 3 - 0.58180113 2 2.00533833 -1.17236605 - 3.02703613 - 0.77064628 2 0.51856664 -0.50091380 - 1.18537841 - 0.53436996 2 -2.20220040 0.73493457 - -1.66667495 -# -W GTH-PADE-q14 - 4 6 4 - 0.54000000 2 4.80025094 0.90154434 - 3 - 0.41856963 3 2.69220433 2.33255747 0.29723855 - -6.02263750 -0.76746663 - 1.21831550 - 0.44955492 2 -0.70208426 1.03602407 - -2.45168043 - 0.39960167 2 1.17743639 2.44891670 - -5.55362106 -# -W GTH-PADE-q6 - 2 0 4 - 0.71900000 1 4.05844991 - 3 - 0.58246289 2 2.16116556 -1.06177835 - 2.74149991 - 0.74230741 2 0.60097339 -0.54932611 - 1.29994284 - 0.53495887 2 -2.51706347 0.34797654 - -0.78913661 -# -Re GTH-PADE-q15 - 4 6 5 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Re GTH-PADE-q7 - 2 0 5 - 0.69300000 1 8.18081618 - 3 - 0.50981621 2 2.26937936 -1.36659354 - 3.52852934 - 0.74583906 2 0.49669329 -0.39123421 - 0.92582911 - 0.50095420 2 -3.68962967 0.83544051 - -1.89460099 -# -Os GTH-PADE-q16 - 4 6 6 - 0.52000000 2 5.61307299 0.92195476 - 3 - 0.41057830 3 2.78575826 2.59185074 0.54822025 - -6.69212983 -1.41549860 - 2.24703437 - 0.42239546 2 -0.59000550 1.27547446 - -3.01832347 - 0.38025200 2 0.88013282 2.52796761 - -5.73289168 -# -Os GTH-PADE-q8 - 2 0 6 - 0.66700000 1 9.44045936 - 3 - 0.51030708 2 2.40236688 -1.17998407 - 3.04670577 - 0.71755329 2 0.49952321 -0.44509384 - 1.05328427 - 0.48758605 2 -4.14203471 0.73468110 - -1.66610013 -# -Ir GTH-PADE-q17 - 4 6 7 - 0.51000000 2 4.90450946 1.31378645 - 3 - 0.40446887 3 3.24327835 2.83328456 0.72142882 - -7.31550927 -1.86272120 - 2.95697824 - 0.41142571 2 -0.38057445 1.48088044 - -3.50440273 - 0.37642813 2 0.75431547 2.59088743 - -5.87558042 -# -Ir GTH-PADE-q9 - 2 0 7 - 0.64100000 1 10.72001591 - 3 - 0.50996044 2 2.44599887 -1.08871009 - 2.81103736 - 0.68497052 2 0.46179182 -0.55134721 - 1.30472564 - 0.47174528 2 -4.54548411 0.72115617 - -1.63542847 -# -Pt GTH-PADE-q10 - 1 0 9 - 0.61600000 1 11.02741707 - 3 - 0.52013211 2 2.44743006 -1.02260695 - 2.64035978 - 0.65897566 2 0.40845297 -0.69628711 - 1.64771604 - 0.45124318 2 -4.55229454 0.92706936 - -2.10239568 -# -Pt GTH-PADE-q18 - 3 6 9 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -Au GTH-PADE-q1 - 1 - 0.65000000 2 -1.96371223 -1.69812291 - 2 - 0.91930757 3 1.53959915 0.18155717 -0.19323771 - -0.46877861 0.49893761 - -0.79203890 - 1.14035080 3 0.47122943 0.21024830 -0.06235977 - -0.49753827 0.14757016 - -0.20975780 -# -Au GTH-PADE-q11 - 1 0 10 - 0.59000000 1 11.60442790 - 3 - 0.52117975 2 2.53861359 -1.04613664 - 2.70111320 - 0.63061306 2 0.39485270 -0.86959213 - 2.05783056 - 0.44070643 2 -4.71906966 0.72777081 - -1.65042907 -# -Hg GTH-PADE-q12 - 2 0 10 - 0.57000000 1 2.13457183 - 3 - 0.52180188 2 3.29392021 -1.80519780 - 4.66100069 - 0.62164790 2 2.10096040 -0.71415047 - 1.68998846 - 0.40189401 2 -1.66988578 1.09060737 - -2.47326503 -# -Hg GTH-PADE-q2 - 2 - 0.64000000 1 -3.29632880 - 3 - 0.81210780 3 1.76504143 0.18053035 -0.19516558 - -0.46612737 0.50391537 - -0.79994085 - 1.05371378 2 0.47405588 0.22473320 - -0.53181582 - 1.10000000 1 0.12063831 -# -Tl GTH-PADE-q13 - 2 1 10 - 0.55000000 1 7.30188582 - 3 - 0.50242266 2 3.32656022 -1.68141322 - 4.34139027 - 0.57201594 2 1.27280729 -1.26443781 - 2.99220598 - 0.39318504 2 -3.20065227 1.32653373 - -3.00829573 -# -Tl GTH-PADE-q3 - 2 1 - 0.63000000 1 -1.23584552 - 3 - 0.75400547 3 1.87576571 0.11761462 -0.19062668 - -0.30367964 0.49219597 - -0.78133689 - 0.90374170 2 0.75966830 0.24793467 - -0.58672051 - 1.06351212 1 0.24761396 -# -Pb GTH-PADE-q4 - 2 2 - 0.61750000 1 0.75314257 - 3 - 0.70525860 3 1.97992741 0.06388872 -0.19665860 - -0.16495996 0.50777033 - -0.80606040 - 0.84664105 2 0.86442030 0.22860106 - -0.54096885 - 0.97193857 1 0.37496708 -# -Bi GTH-PADE-q5 - 2 3 - 0.60500000 1 6.67943714 - 3 - 0.67885795 3 1.37763378 0.19895396 -0.11491910 - -0.51369691 0.29671983 - -0.47102814 - 0.79867267 2 0.65557809 0.17026993 - -0.40293219 - 0.93468255 1 0.37847579 -# -Po GTH-PADE-q6 - 2 4 - 0.59250000 1 10.41173070 - 3 - 0.64794961 3 1.14420296 0.28499406 -0.08280174 - -0.73585149 0.21379318 - -0.33938616 - 0.74894708 2 0.59456184 0.14942108 - -0.35359482 - 0.88046840 1 0.43323228 -# -At GTH-PADE-q7 - 2 5 - 0.58000000 1 13.52041116 - 3 - 0.62782694 3 0.94555652 0.37409257 -0.04645981 - -0.96590285 0.11995872 - -0.19042856 - 0.70982320 2 0.52707805 0.13472635 - -0.31882073 - 0.83836499 1 0.46894787 -# -Rn GTH-PADE-q8 - 2 6 - 0.57000000 1 14.62918461 - 3 - 0.61518195 3 0.98183224 0.40238854 -0.02938821 - -1.03896274 0.07588004 - -0.12045583 - 0.67669721 2 0.61227859 0.14541822 - -0.34412231 - 0.78833715 1 0.55774596 -# -################################################################################ -# -# PBE functional -# -################################################################################ -# -H GTH-PBE-q1 - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 -# -He GTH-PBE-q2 - 2 - 0.20000000 2 -9.12214383 1.70270770 - 0 -# -Li GTH-PBE-q3 - 3 - 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 -# -Be GTH-PBE-q4 - 4 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 -# -B GTH-PBE-q3 - 2 1 - 0.41899146 2 -5.85946171 0.90375643 - 2 - 0.37132046 1 6.29728018 - 0.36456309 0 -# -C GTH-PBE-q4 - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 2 - 0.30257575 1 9.62248665 - 0.29150694 0 -# -N GTH-PBE-q5 - 2 3 - 0.28379052 2 -12.41522559 1.86809592 - 2 - 0.25540500 1 13.63026257 - 0.24549453 0 -# -O GTH-PBE-q6 - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 -# -F GTH-PBE-q7 - 2 5 - 0.21492959 2 -21.57302836 3.19977615 - 2 - 0.19468402 1 23.74354045 - 0.18615608 0 -# -Ne GTH-PBE-q8 - 2 6 - 0.19000000 2 -27.12015973 4.36044962 - 2 - 0.17605938 2 28.17737082 0.83365601 - -1.07624528 - 0.19547452 1 -0.23629360 -# -Na GTH-PBE-q9 - 3 6 - 0.23652322 2 0.29510499 -0.91388488 - 2 - 0.14356046 1 34.60149228 - 0.12993224 1 -14.27746168 -# -Mg GTH-PBE-q10 - 4 6 - 0.19275787 2 -20.57539077 3.04016732 - 2 - 0.14140682 1 41.04729209 - 0.10293187 1 -9.98562566 -# -Mg GTH-PBE-q2 - 2 - 0.57696017 1 -2.69040744 - 2 - 0.59392350 2 3.50321099 -0.71677167 - 0.92534825 - 0.70715728 1 0.83115848 -# -Al GTH-PBE-q3 - 2 1 - 0.45000000 1 -7.55476126 - 2 - 0.48743529 2 6.95993832 -1.88883584 - 2.43847659 - 0.56218949 1 1.86529857 -# -Si GTH-PBE-q4 - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 -# -P GTH-PBE-q5 - 2 3 - 0.43000000 1 -5.87594327 - 2 - 0.39637742 2 11.00886207 -3.47035607 - 4.48021042 - 0.44829838 1 3.05606416 -# -S GTH-PBE-q6 - 2 4 - 0.42000000 1 -5.98626038 - 2 - 0.36482035 2 13.14354448 -4.24183045 - 5.47617957 - 0.40948048 1 3.70089057 -# -Cl GTH-PBE-q7 - 2 5 - 0.41000000 1 -6.39208181 - 2 - 0.33953864 2 15.21898983 -4.93452321 - 6.37044208 - 0.37847416 1 4.33877527 -# -Ar GTH-PBE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31881468 2 17.25203807 -5.58548836 - 7.21083447 - 0.35337019 1 4.97421551 -# -Ca GTH-PBE-q10 - 4 6 - 0.39000000 2 -4.16707222 -1.58379781 - 3 - 0.28935572 2 20.53187635 -7.12978578 - 9.20451387 - 0.32788206 2 5.80560513 -0.42875336 - 0.50730782 - 0.67961713 1 0.05806826 -# -Ti GTH-PBE-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -Zr GTH-PBE-q12 - 4 6 2 - 0.47000000 2 7.79605677 -1.89321030 - 3 - 0.25982885 2 23.38087417 -8.57193933 - 11.06632609 - 0.28896899 2 8.59276581 -5.37735808 - 6.36257589 - 0.58124504 2 0.02781064 0.27686186 - -0.31393184 -# -################################################################################ -# -# OLYP functional -# -################################################################################ -# -H GTH-OLYP-q1 - 1 - 0.20000000 2 -4.16025705 0.71696182 - 0 -# -O GTH-OLYP-q6 - 2 4 - 0.24340006 2 -16.34721549 2.41772603 - 2 - 0.22079018 1 18.31443918 - 0.22008988 0 -# diff --git a/tests/QMMM/QS/regtest-3/TEST_FILES b/tests/QMMM/QS/regtest-3/TEST_FILES index 4f8cf2a1d5..ce90d2710f 100644 --- a/tests/QMMM/QS/regtest-3/TEST_FILES +++ b/tests/QMMM/QS/regtest-3/TEST_FILES @@ -26,3 +26,5 @@ C4H10-qmmm-gauss-12.inp 1 # hbonds selective constraints on QM and MM subsystems constr_hb_mm.inp 1 constr_hb_qm.inp 1 +#constraints +water_3_dist.inp 2 diff --git a/tests/QMMM/QS/regtest-3/butane.pdb b/tests/QMMM/QS/regtest-3/butane.pdb deleted file mode 100644 index 84e32e714b..0000000000 --- a/tests/QMMM/QS/regtest-3/butane.pdb +++ /dev/null @@ -1,15 +0,0 @@ -REMARK IDENTICAL COORDS used for PINY test -ATOM 1 CTL3 BUT A 1 0.496 -3.633 0.319 0.00 -0.27 BUT C -ATOM 2 HAL3 BUT A 1 1.524 -3.902 0.396 0.00 0.09 BUT H -ATOM 3 HAL3 BUT A 1 0.052 -3.962 -0.551 0.00 0.09 BUT H -ATOM 4 HAL3 BUT A 1 -0.071 -4.118 1.011 0.00 0.09 BUT H -ATOM 5 CTL2 BUT A 1 0.338 -2.099 0.495 0.00 -0.18 BUT C -ATOM 6 HAL2 BUT A 1 -0.556 -1.833 1.098 0.00 0.09 BUT H -ATOM 7 HAL2 BUT A 1 0.318 -1.614 -0.429 0.00 0.09 BUT H -ATOM 8 CTL2 BUT A 1 1.495 -1.584 1.361 0.00 -0.18 BUT C -ATOM 9 HAL2 BUT A 1 2.155 -2.316 1.673 0.00 0.09 BUT H -ATOM 10 HAL2 BUT A 1 0.976 -1.074 2.180 0.00 0.09 BUT H -ATOM 11 CTL3 BUT A 1 2.291 -0.530 0.620 0.00 -0.27 BUT C -ATOM 12 HAL3 BUT A 1 3.321 -0.690 0.771 0.00 0.09 BUT H -ATOM 13 HAL3 BUT A 1 1.996 0.440 0.940 0.00 0.09 BUT H -ATOM 14 HAL3 BUT A 1 2.068 -0.644 -0.402 0.00 0.09 BUT H diff --git a/tests/QMMM/QS/regtest-3/butane.pot b/tests/QMMM/QS/regtest-3/butane.pot deleted file mode 100644 index afdfc6aaf0..0000000000 --- a/tests/QMMM/QS/regtest-3/butane.pot +++ /dev/null @@ -1,44 +0,0 @@ - -BONDS -CTL2 HAL2 309.00 1.111 ! alkanes, 4/98 -CTL3 HAL3 322.00 1.111 ! alkanes, 4/98 -CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 -CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 - -ANGLES -HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98 -CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92 -CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92 -HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98 -HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 - -DIHEDRALS -CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell - -IMPROPER - -NONBONDED -HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98 -HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 -CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. -CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. - -HBOND CUTHB 0.5 - -END diff --git a/tests/QMMM/QS/regtest-3/constr.inp b/tests/QMMM/QS/regtest-3/constr.inp index 3a24f0a092..173c56d6d8 100644 --- a/tests/QMMM/QS/regtest-3/constr.inp +++ b/tests/QMMM/QS/regtest-3/constr.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,13 +33,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL NOCENTER0 NOCENTER &INTERPOLATOR @@ -146,7 +146,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE C11H24.pdb + COORD_FILE ../sample_pdb/C11H24.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp index 91114eda14..74e3fefcca 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_mm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_mm.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,13 +33,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL NOCENTER0 NOCENTER &INTERPOLATOR @@ -146,7 +146,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE C11H24.pdb + COORD_FILE ../sample_pdb/C11H24.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp index 876d84cc88..0dbec11fe2 100644 --- a/tests/QMMM/QS/regtest-3/constr_hb_qm.inp +++ b/tests/QMMM/QS/regtest-3/constr_hb_qm.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -20,7 +20,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -33,13 +33,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL NOCENTER0 NOCENTER &INTERPOLATOR @@ -146,7 +146,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE C11H24.pdb + COORD_FILE ../sample_pdb/C11H24.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp index f3f17e42b9..ee76a12213 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-1.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE -12 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -192,13 +192,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 UNIT ANGSTROM &END ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &PRINT &QMMM_CHARGES SILENT &END QMMM_CHARGES @@ -421,7 +421,7 @@ ELEMENT H &END KIND &TOPOLOGY - CONN_FILE sio2.psf + CONN_FILE ../sample_psf/sio2.psf CONNECTIVITY UPSF &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp index 25b5fcebc7..0bce9b1a4a 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-2.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE -12 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -192,13 +192,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &FORCEFIELD &NONBONDED &WILLIAMS @@ -432,7 +432,7 @@ ELEMENT H &END KIND &TOPOLOGY - CONN_FILE sio2.psf + CONN_FILE ../sample_psf/sio2.psf CONNECTIVITY UPSF &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp index 4c95b848bf..6ae347961d 100644 --- a/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest-3/sio2-qmmm-gauss-3.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE -12 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -192,13 +192,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 12.0 10.0 12.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &PRINT &QMMM_CHARGES &END QMMM_CHARGES @@ -421,7 +421,7 @@ ELEMENT H &END KIND &TOPOLOGY - CONN_FILE sio2.psf + CONN_FILE ../sample_psf/sio2.psf CONNECTIVITY UPSF &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-3/sio2.psf b/tests/QMMM/QS/regtest-3/sio2.psf deleted file mode 100644 index 0767383b1b..0000000000 --- a/tests/QMMM/QS/regtest-3/sio2.psf +++ /dev/null @@ -1,186 +0,0 @@ -PSF - - 1 !NTITLE - Conversion from AMBER PARMTOP :: - - 164 !NATOM - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - - 0 !NBOND - - 0 !NTHETA - - 0 !NPHI - - 0 !NIMPHI - - 0 !NDON - - 0 !NACC - - 0 !NNB - - 0 !NGRP diff --git a/tests/QMMM/QS/regtest-2/water_3_dist.inp b/tests/QMMM/QS/regtest-3/water_3_dist.inp similarity index 92% rename from tests/QMMM/QS/regtest-2/water_3_dist.inp rename to tests/QMMM/QS/regtest-3/water_3_dist.inp index 7e47932835..b184d8ba21 100644 --- a/tests/QMMM/QS/regtest-2/water_3_dist.inp +++ b/tests/QMMM/QS/regtest-3/water_3_dist.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -25,6 +25,7 @@ &END XC &END DFT &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM @@ -51,7 +52,7 @@ &END &MM &FORCEFIELD - parmfile ../../../Fist/sample_pot/water.pot + parmfile ../sample_pot/../../../Fist/sample_pot/water.pot parmtype CHM &CHARGE ATOM OT diff --git a/tests/QMMM/QS/regtest-4/2H2O.pdb b/tests/QMMM/QS/regtest-4/2H2O.pdb deleted file mode 100644 index 6dcab3fc85..0000000000 --- a/tests/QMMM/QS/regtest-4/2H2O.pdb +++ /dev/null @@ -1,8 +0,0 @@ -ATOM 1 O WAT 1 0.000 0.000 0.000 1.00 0.00 O -ATOM 2 H1 WAT 1 0.000 0.000 0.947 1.00 0.00 H -ATOM 3 H2 WAT 1 0.896 0.000 -0.317 1.00 0.00 H -TER -ATOM 4 O WAT 2 -2.114 0.000 -1.712 1.00 0.00 O -ATOM 5 H1 WAT 2 -1.449 0.000 -1.034 1.00 0.00 H -ATOM 6 H2 WAT 2 -2.975 0.000 -1.311 1.00 0.00 H -END diff --git a/tests/QMMM/QS/regtest-4/2H2O.pot b/tests/QMMM/QS/regtest-4/2H2O.pot deleted file mode 100644 index 39fee2cdb9..0000000000 --- a/tests/QMMM/QS/regtest-4/2H2O.pot +++ /dev/null @@ -1,76 +0,0 @@ -*>>>>>>> AMBER FF Converted into CHARMM FF style <<<<<<< -*>>>>>>> Generated on :: 20041222 165204.289 +0100 by :: teo <<<<<<< -*>>>>>>> Teddy <<<<<<< -*>>>>>>> Leap Title :: <<<<<<< -*>>>>>>> Send all comments related to the FFs conversion to <<<<<<< -*>>>>>>> teodoro.laino@gmail.com <<<<<<< - -BONDS -! -!V(bond) = Kb(b - b0)**2 -! -!Kb: kcal/mole/A**2 -!b0: A -! -!atom type Kb b0 -! -HW OW 553.000000000 0.957200000 -HW HW 553.000000000 1.513600000 - -ANGLES -! -!V(angle) = Ktheta(Theta - Theta0)**2 -! -!V(Urey-Bradley) = Kub(S - S0)**2 -! -!Ktheta: kcal/mole/rad**2 -!Theta0: degrees -!Kub: kcal/mole/A**2 (Urey-Bradley) -!S0: A -! -!atom types Ktheta Theta0 Kub S0 -! - -DIHEDRALS -! -!V(dihedral) = Kchi(1 + cos(n(chi) - delta)) -! -!Kchi: kcal/mole -!n: multiplicity -!delta: degrees -! -!atom types Kchi n delta -! - -IMPROPER -! -!V(improper) = Kpsi(psi - psi0)**2 -! -!Kpsi: kcal/mole/rad**2 -!psi0: degrees -!note that the second column of numbers (0) is ignored -! -!atom types Kpsi psi0 -! - -NONBONDED -! -!V(Lennard-Jones) = Eps,i,j[(Rmin,i,j/ri,j)**12 - 2(Rmin,i,j/ri,j)**6] -! -!epsilon: kcal/mole, Eps,i,j = sqrt(eps,i * eps,j) -!Rmin/2: A, Rmin,i,j = Rmin/2,i + Rmin/2,j -! -!atom ignored epsilon Rmin/2 ignored eps,1-4 Rmin/2,1-4 -! -OW 0.000000000 0.152000000 1.768300000 -HW 0.000000000 0.000000000 0.000000000 - -END - -! -! This Section can be cutted & pasted into the Fist input file.. -! -CHARGES -OW -0.834000000 -HW 0.417000000 -END CHARGES diff --git a/tests/QMMM/QS/regtest-4/2H2O.psf b/tests/QMMM/QS/regtest-4/2H2O.psf deleted file mode 100644 index d6f3fd0872..0000000000 --- a/tests/QMMM/QS/regtest-4/2H2O.psf +++ /dev/null @@ -1,34 +0,0 @@ -PSF - - 1 !NTITLE - Conversion from AMBER PARMTOP :: - - 6 !NATOM - 1 MOL1 1 WAT O OW -0.83400 16.00000 0 - 2 MOL1 1 WAT H1 HW 0.41700 1.00800 0 - 3 MOL1 1 WAT H2 HW 0.41700 1.00800 0 - 4 MOL2 2 WAT O OW -0.83400 16.00000 0 - 5 MOL2 2 WAT H1 HW 0.41700 1.00800 0 - 6 MOL2 2 WAT H2 HW 0.41700 1.00800 0 - - 6 !NBOND - 3 1 2 1 2 3 6 4 - 5 4 5 6 - - 0 !NTHETA - - - 0 !NPHI - - - 0 !NIMPHI - - - 0 !NDON - - 0 !NACC - - 0 !NNB - - 0 !NGRP - diff --git a/tests/QMMM/QS/regtest-4/BASIS_SET b/tests/QMMM/QS/regtest-4/BASIS_SET deleted file mode 100644 index 77e30dfa42..0000000000 --- a/tests/QMMM/QS/regtest-4/BASIS_SET +++ /dev/null @@ -1,3992 +0,0 @@ -# these basis sets are only intended for testing and finding bugs, they do *not* make any sense for other calculations - -# -H DZ-ANO - 2 - 1 0 0 8 3 - 188.6144500000 0.0009639000 -0.0013119000 0.0024224000 - 28.2765960000 0.0074920000 -0.0103451000 0.0203382000 - 6.4248300000 0.0375954000 -0.0504953000 0.0896394000 - 1.8150410000 0.1433950000 -0.2073855000 0.4422907000 - 0.5910630000 0.3486363000 -0.4350885000 0.5757144000 - 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000 - 0.0798910000 0.1651066000 0.3225260000 -0.6721538000 - 0.0279620000 0.0210229000 0.7072754000 1.1417685000 - 2 1 1 4 2 - 2.3050000000 0.1127902000 -0.2108688000 - 0.8067500000 0.4185075000 -0.5943796000 - 0.2823620000 0.4700077000 0.0896889000 - 0.0988270000 0.1826260000 0.8611634000 -# -O DZ-ANO - 3 - 1 0 0 14 4 - 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000 - 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000 - 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000 - 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000 - 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000 - 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000 - 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000 - 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000 - 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000 - 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000 - 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000 - 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000 - 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000 - 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000 - 2 1 1 9 3 - 200.0000000000 0.0008933000 -0.0008384000 0.0012618000 - 46.5333670000 0.0073690000 -0.0068491000 0.0111628000 - 14.6218090000 0.0349392000 -0.0328505000 0.0518316000 - 5.3130640000 0.1152985000 -0.1100060000 0.1978845000 - 2.1025250000 0.2583231000 -0.3135263000 0.5707652000 - 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000 - 0.3375970000 0.3238789000 0.2217243000 -0.8982077000 - 0.1288920000 0.1467989000 0.5622616000 0.2666643000 - 0.0451120000 0.0336127000 0.3013251000 0.6258994000 - 3 2 2 4 2 - 3.7500000000 0.1284934000 -0.2182055000 - 1.3125000000 0.5211884000 -0.4817695000 - 0.4593750000 0.4345784000 0.1357595000 - 0.1607810000 0.1457409000 0.8297734000 -# -Si DZ-ANO - 4 - 1 0 0 17 5 - 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800 - 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500 - 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200 - 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800 - 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200 - 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300 - 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000 - 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000 - 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100 - 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100 - 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000 - 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000 - 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000 - 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000 - 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000 - 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600 - 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000 - 2 1 1 12 4 - 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000 - 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000 - 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000 - 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000 - 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000 - 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000 - 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000 - 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800 - 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000 - 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000 - 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000 - 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000 - 3 2 2 5 2 - 2.0105333000 0.0222105100 -0.0019527000 - 0.7910981000 0.1035698000 0.1535609200 - 0.3112787000 0.5081316400 0.4895933200 - 0.1224809000 0.3511753500 0.1138756000 - 0.0489924000 0.2507112700 -0.9848990000 - 4 3 3 2 1 - 0.8000000000 0.7000000000 - 0.3000000000 0.4000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations -# -# Segmented contraction -# -################################################################################ -# -H (41) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 -# -H (41/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He (51) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 -# -He (51/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li (6111/311) DZVP-ALLELECTRON DZVP-ALL - 7 - 1 0 0 6 1 - 605.7054000000 0.0022800000 - 90.8609100000 0.0174600000 - 20.6312700000 0.0834000000 - 5.7384460000 0.2607400000 - 1.7515260000 0.4726300000 - 0.5463901000 0.3090700000 - 2 0 0 1 1 - 0.8427234000 1.0000000000 - 3 0 0 1 1 - 0.0674483300 1.0000000000 - 4 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 3 1 - 2.7700000000 0.0119900000 - 0.6300000000 0.0543800000 - 0.1850000000 0.1724600000 - 3 1 1 1 1 - 0.0544000000 1.0000000000 - 4 1 1 1 1 - 0.0160000000 1.0000000000 -# -Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 5 - 1 0 0 6 1 - 605.7054000000 -0.0022870220 - 90.8609100000 -0.0174528000 - 20.6312700000 -0.0836970200 - 5.7384460000 -0.2597485000 - 1.7515260000 -0.4794613000 - 0.5463901000 -0.3233006000 - 2 0 0 2 1 - 0.8427234000 0.0748609200 - 0.0674483300 -0.6546490000 - 3 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 1 1 - 0.0773000000 1.0000000000 - 3 2 2 1 1 - 0.1220000000 1.0000000000 -# -Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL - 5 - 1 0 0 6 1 - 1203.4140000000 0.0020504250 - 180.2457000000 0.0157077700 - 40.8000500000 0.0768315300 - 11.3365400000 0.2480252000 - 3.5034830000 0.4798452000 - 1.1091220000 0.3371459000 - 2 0 0 2 1 - 1.9593420000 -0.0750455400 - 0.1652013000 0.5813557000 - 3 0 0 1 1 - 0.0552207800 1.0000000000 - 2 1 1 1 1 - 0.1500000000 1.0000000000 - 3 2 2 1 1 - 0.2500000000 1.0000000000 -# -B (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 1915.1670000000 -0.0020395200 - 287.1831000000 -0.0155965800 - 65.1571700000 -0.0762442400 - 18.1958300000 -0.2479244000 - 5.7015380000 -0.4790823000 - 1.8438370000 -0.3352953000 - 2 0 0 2 1 - 3.4914300000 0.0774223700 - 0.3050560000 -0.5741239000 - 3 0 0 1 1 - 0.0964865000 1.0000000000 - 2 1 1 4 1 - 11.6874200000 0.0150861200 - 2.6307750000 0.0888157000 - 0.7442269000 0.2903682000 - 0.2304761000 0.4994433000 - 3 1 1 1 1 - 0.0699380500 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 2808.0640000000 0.0020178300 - 421.1383000000 0.0154332000 - 95.5866200000 0.0755815500 - 26.7390000000 0.2478282000 - 8.4328270000 0.4793725000 - 2.7605820000 0.3338344000 - 2 0 0 2 1 - 5.4470040000 -0.0778407700 - 0.4792422000 0.5689560000 - 3 0 0 1 1 - 0.1461565000 1.0000000000 - 2 1 1 4 1 - 18.1308500000 0.0158547300 - 4.0998830000 0.0956827700 - 1.1858370000 0.3049119000 - 0.3685974000 0.4935017000 - 3 1 1 1 1 - 0.1097200000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 3845.4150000000 0.0020186080 - 577.5332000000 0.0154077600 - 131.3198000000 0.0753714000 - 36.8237800000 0.2482122000 - 11.6701200000 0.4798274000 - 3.8542600000 0.3318012000 - 2 0 0 2 1 - 7.8295610000 -0.0776668700 - 0.6877351000 0.5654598000 - 3 0 0 1 1 - 0.2040388000 1.0000000000 - 2 1 1 4 1 - 26.8098400000 0.0154663100 - 6.0681540000 0.0964396800 - 1.7676260000 0.3083610000 - 0.5466728000 0.4911597000 - 3 1 1 1 1 - 0.1587289000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 5222.9020000000 -0.0019363720 - 782.5399000000 -0.0148506700 - 177.2674000000 -0.0733187000 - 49.5166900000 -0.2451162000 - 15.6664400000 -0.4802847000 - 5.1793600000 -0.3359427000 - 2 0 0 2 1 - 10.6014400000 0.0788058200 - 0.9423171000 -0.5676952000 - 3 0 0 1 1 - 0.2774746000 1.0000000000 - 2 1 1 4 1 - 33.4241300000 0.0175603300 - 7.6221710000 0.1076300000 - 2.2382090000 0.3235255000 - 0.6867300000 0.4832229000 - 3 1 1 1 1 - 0.1938135000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 6384.7140000000 -0.0020301590 - 958.8865000000 -0.0154981000 - 218.1901000000 -0.0757786900 - 61.3647300000 -0.2502724000 - 19.6029000000 -0.4801086000 - 6.5648830000 -0.3271614000 - 2 0 0 2 1 - 13.8106900000 0.0790706600 - 1.2298670000 -0.5681216000 - 3 0 0 1 1 - 0.3584713000 1.0000000000 - 2 1 1 4 1 - 42.4699100000 0.0183170400 - 9.7138810000 0.1124513000 - 2.8640390000 0.3297771000 - 0.8746054000 0.4799772000 - 3 1 1 1 1 - 0.2425071000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 7883.8260000000 0.0020374790 - 1184.4060000000 0.0155468100 - 269.6731000000 0.0759637700 - 75.9416500000 0.2511027000 - 24.3210900000 0.4804765000 - 8.1832560000 0.3251142000 - 2 0 0 2 1 - 17.4495200000 -0.0790099700 - 1.5516320000 0.5676274000 - 3 0 0 1 1 - 0.4476986000 1.0000000000 - 2 1 1 4 1 - 52.9038100000 0.0187910600 - 12.1233600000 0.1157605000 - 3.5859220000 0.3342627000 - 1.0921630000 0.4778038000 - 3 1 1 1 1 - 0.2994419000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019500000 - 1487.4550000000 0.0148800000 - 337.9539000000 0.0732600000 - 94.9139500000 0.2450700000 - 30.3415000000 0.4787800000 - 10.1908400000 0.3327300000 - 2 0 0 3 1 - 21.2296500000 -0.0917500000 - 1.9804180000 0.5721000000 - 0.6188824000 0.4550100000 - 3 0 0 2 1 - 0.6991738000 -0.1150200000 - 0.0618270500 0.6934500000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 5 1 - 73.0853100000 -0.0165900000 - 16.8645600000 -0.1059900000 - 5.0553910000 -0.3220200000 - 1.5920210000 -0.4903600000 - 0.4702690000 -0.3121800000 - 3 1 1 2 1 - 0.1700000000 0.0412900000 - 0.0647000000 0.4041200000 - 4 1 1 1 1 - 0.0170000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019504590 - 1487.4550000000 0.0149171200 - 337.9539000000 0.0734165800 - 94.9139500000 0.2456910000 - 30.3415000000 0.4795611000 - 10.1908400000 0.3337213000 - 2 0 0 3 1 - 21.2296500000 0.0823028800 - 1.9804180000 -0.5608480000 - 0.6188824000 -0.5224378000 - 3 0 0 2 1 - 0.6991738000 0.0920975500 - 0.0618270500 -0.6708252000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 4 1 - 73.0853100000 0.0167176300 - 16.8645600000 0.1065395000 - 5.0553910000 0.3242217000 - 1.5920210000 0.4891362000 - 3 1 1 1 1 - 0.4702690000 1.0000000000 - 4 1 1 1 1 - 0.0647000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 12436.6700000000 -0.0018333240 - 1862.2230000000 -0.0140828100 - 421.3745000000 -0.0700956200 - 117.6930000000 -0.2387718000 - 37.4314500000 -0.4787377000 - 12.5054900000 -0.3447773000 - 2 0 0 3 1 - 25.4514000000 0.0852139700 - 2.4528770000 -0.5646916000 - 0.8051333000 -0.5157275000 - 3 0 0 2 1 - 1.0820080000 -0.1113334000 - 0.1083340000 0.6481452000 - 4 0 0 1 1 - 0.0399073500 1.0000000000 - 2 1 1 4 1 - 92.4632200000 0.0162715700 - 21.5017700000 0.1045630000 - 6.5374420000 0.3224328000 - 2.1180810000 0.4940399000 - 3 1 1 1 1 - 0.6583148000 1.0000000000 - 4 1 1 1 1 - 0.1061000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 14724.4500000000 0.0018181970 - 2205.4630000000 0.0139580500 - 499.3021000000 0.0695009200 - 139.5901000000 0.2371061000 - 44.4922800000 0.4776104000 - 14.9056900000 0.3476339000 - 2 0 0 3 1 - 30.0750700000 -0.0878851200 - 2.9838330000 0.5677370000 - 1.0209900000 0.5105008000 - 3 0 0 2 1 - 1.4927790000 0.1341424000 - 0.1692291000 -0.6656758000 - 4 0 0 1 1 - 0.0617449100 1.0000000000 - 2 1 1 5 1 - 127.9161000000 0.0133024200 - 29.7767800000 0.0896709600 - 9.0917390000 0.2981308000 - 3.0009870000 0.4962628000 - 0.9695584000 0.3301450000 - 3 1 1 2 1 - 0.3756001000 0.2050982000 - 0.1250989000 0.5518101000 - 4 1 1 1 1 - 0.0417398100 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 17268.5800000000 -0.0017973950 - 2586.6510000000 -0.0137970400 - 585.6364000000 -0.0687807200 - 163.7736000000 -0.2352508000 - 52.2670300000 -0.4766194000 - 17.5416800000 -0.3507726000 - 2 0 0 3 1 - 35.1241400000 0.0902137000 - 3.5654230000 -0.5722548000 - 1.2591470000 -0.5045537000 - 3 0 0 2 1 - 1.9470140000 -0.1508352000 - 0.2367573000 0.6745594000 - 4 0 0 1 1 - 0.0858966400 1.0000000000 - 2 1 1 5 1 - 159.6817000000 -0.0123932000 - 37.2581700000 -0.0850800400 - 11.4382500000 -0.2905513000 - 3.8278340000 -0.4985588000 - 1.2679000000 -0.3325624000 - 3 1 1 2 1 - 0.5344095000 -0.2264369000 - 0.1829031000 -0.5553035000 - 4 1 1 1 1 - 0.0617872600 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 20024.9400000000 -0.0017787230 - 2999.4410000000 -0.0136540700 - 679.0868000000 -0.0681441600 - 189.9439000000 -0.2336137000 - 60.6834800000 -0.4757401000 - 20.3982300000 -0.3535470000 - 2 0 0 3 1 - 40.5941600000 -0.0922427200 - 4.1972190000 0.5774677000 - 1.5192950000 0.4983773000 - 3 0 0 2 1 - 2.4458590000 0.1631695000 - 0.3116159000 -0.6787174000 - 4 0 0 1 1 - 0.1120101000 1.0000000000 - 2 1 1 5 1 - 195.3994000000 -0.0116298200 - 45.6667500000 -0.0811413200 - 14.0730700000 -0.2837707000 - 4.7572430000 -0.5004074000 - 1.6035060000 -0.3357758000 - 3 1 1 2 1 - 0.7039432000 -0.2471697000 - 0.2451145000 -0.5552025000 - 4 1 1 1 1 - 0.0831324000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 23050.0700000000 -0.0017566500 - 3451.8660000000 -0.0134893800 - 781.2787000000 -0.0674324900 - 218.4765000000 -0.2318604000 - 69.8326300000 -0.4749416000 - 23.4948000000 -0.3564992000 - 2 0 0 3 1 - 46.4823800000 -0.0940421700 - 4.8807490000 0.5828881000 - 1.8014760000 0.4923262000 - 3 0 0 2 1 - 2.9778040000 0.1731553000 - 0.3942510000 -0.6854363000 - 4 0 0 1 1 - 0.1417028000 1.0000000000 - 2 1 1 5 1 - 231.3313000000 0.0112789100 - 54.1461600000 0.0794256900 - 16.7576200000 0.2808799000 - 5.7193200000 0.5020190000 - 1.9560350000 0.3344146000 - 3 1 1 2 1 - 0.8955913000 0.2646811000 - 0.3094227000 0.5496127000 - 4 1 1 1 1 - 0.1021157000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 26351.4600000000 0.0017324290 - 3945.0570000000 0.0133109400 - 892.4384000000 0.0666748300 - 249.4174000000 0.2300506000 - 79.7215700000 0.4742307000 - 26.8311400000 0.3595240000 - 2 0 0 3 1 - 52.7853000000 -0.0956295900 - 5.6156430000 0.5880840000 - 2.1059080000 0.4866982000 - 3 0 0 2 1 - 3.5586150000 0.1806891000 - 0.4847981000 -0.6884829000 - 4 0 0 1 1 - 0.1733310000 1.0000000000 - 2 1 1 5 1 - 271.0782000000 -0.0109256700 - 63.5472100000 -0.0775909100 - 19.7371100000 -0.2775159000 - 6.7889940000 -0.5031933000 - 2.3480300000 -0.3348426000 - 3 1 1 2 1 - 1.1066860000 -0.2765381000 - 0.3829680000 -0.5466768000 - 4 1 1 1 1 - 0.1251133000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 29505.7700000000 -0.0017375040 - 4419.2160000000 -0.0133380900 - 1000.5770000000 -0.0667249100 - 280.0380000000 -0.2298887000 - 89.7120800000 -0.4735744000 - 30.2798800000 -0.3599160000 - 2 0 0 3 1 - 59.5144000000 0.0970257400 - 6.3997780000 -0.5933987000 - 2.4314710000 -0.4810804000 - 3 0 0 2 1 - 4.1875360000 -0.1864000000 - 0.5832562000 0.6895689000 - 4 0 0 1 1 - 0.2071081000 1.0000000000 - 2 1 1 5 1 - 313.0218000000 0.0106753000 - 73.4872300000 0.0763095300 - 22.8979900000 0.2751271000 - 7.9322150000 0.5040719000 - 2.7702700000 0.3346271000 - 3 1 1 2 1 - 1.3318950000 0.2877000000 - 0.4618615000 0.5447527000 - 4 1 1 1 1 - 0.1502194000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 33078.6500000000 0.0017266760 - 4954.9020000000 0.0132514200 - 1122.1310000000 0.0663142300 - 314.2081000000 0.2286724000 - 100.7763000000 0.4726698000 - 34.0613500000 0.3621416000 - 2 0 0 3 1 - 66.6029300000 -0.0984506600 - 7.2644560000 0.5941619000 - 2.8036790000 0.4799139000 - 3 0 0 3 1 - 4.8324390000 0.1972709000 - 0.7058188000 -0.6956473000 - 0.2697520000 -0.4228781000 - 4 0 0 2 1 - 0.3533535000 -0.1246783000 - 0.0420916300 0.7383633000 - 5 0 0 1 1 - 0.0174484800 1.0000000000 - 2 1 1 5 1 - 367.5115000000 -0.0100333200 - 86.2608600000 -0.0727348400 - 26.8979700000 -0.2679043000 - 9.3541250000 -0.5038367000 - 3.2920580000 -0.3426224000 - 3 1 1 2 1 - 1.6209190000 -0.2952722000 - 0.5872493000 -0.5563566000 - 4 1 1 1 1 - 0.2046941000 1.0000000000 - 5 1 1 1 1 - 0.0408000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 -0.0016562160 - 12027.3400000000 -0.0127092500 - 2724.2580000000 -0.0638517700 - 763.5617000000 -0.2221154000 - 246.0646000000 -0.4686049000 - 83.8683600000 -0.3733793000 - 2 0 0 3 1 - 161.7973000000 0.1066759000 - 18.7253700000 -0.6245943000 - 7.6364160000 -0.4496724000 - 3 0 0 3 1 - 14.1508300000 -0.2198077000 - 2.2528310000 0.7108760000 - 0.8644886000 0.4206572000 - 4 0 0 2 1 - 1.2230960000 0.1303169000 - 0.1429771000 -0.5708601000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089143100 - 236.6253000000 0.0669704300 - 74.8923200000 0.2584147000 - 26.9312500000 0.5070620000 - 9.9267760000 0.3407511000 - 3 1 1 3 1 - 5.3446650000 0.3313745000 - 2.0247480000 0.5459871000 - 0.7366331000 0.2494767000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 -0.0668891400 - 8.6058710000 -0.2907401000 - 2.6093410000 -0.4984195000 - 0.6852135000 -0.4697251000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 2 1 - 1.2230960000 -0.0785900000 - 0.1429771000 0.5949100000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 3 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 0.7366331000 0.2609100000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 0.6852135000 0.4480200000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL - 13 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 1 1 - 1.2230960000 1.0000000000 - 5 0 0 1 1 - 0.1429771000 1.0000000000 - 6 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 2 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 4 1 1 1 1 - 0.7366331000 1.0000000000 - 5 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 3 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 4 2 2 1 1 - 0.6852135000 1.0000000000 - 5 2 2 1 1 - 0.1100000000 1.0000000000 -# -Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 82904.2200000000 -0.0017313190 - 12444.2300000000 -0.0132328300 - 2829.8530000000 -0.0658900700 - 797.8929000000 -0.2261988000 - 259.0647000000 -0.4683912000 - 89.0795100000 -0.3669156000 - 2 0 0 3 1 - 173.6817000000 -0.1071624000 - 20.1665000000 0.6264982000 - 8.2470820000 0.4478206000 - 3 0 0 3 1 - 15.3165800000 -0.2212375000 - 2.4557490000 0.7091911000 - 0.9548777000 0.4224147000 - 4 0 0 2 1 - 1.4100030000 -0.1404652000 - 0.1693441000 0.6012745000 - 5 0 0 1 1 - 0.0592210000 1.0000000000 - 2 1 1 5 1 - 1085.1780000000 0.0088260260 - 256.1809000000 0.0664454900 - 81.1402500000 0.2574246000 - 29.2225200000 0.5071455000 - 10.7937000000 0.3414356000 - 3 1 1 3 1 - 5.8412900000 0.3312126000 - 2.2263660000 0.5463760000 - 0.8211640000 0.2468144000 - 4 1 1 1 1 - 0.1690000000 1.0000000000 - 3 2 2 4 1 - 38.0934700000 -0.0606966400 - 10.4237600000 -0.2760500000 - 3.2532520000 -0.4982638000 - 0.9097528000 -0.4689898000 - 4 2 2 1 1 - 0.1720000000 1.0000000000 -# -Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL - 11 - 1 0 0 6 1 - 115354.1000000000 0.0016893780 - 17308.3900000000 0.0129218500 - 3932.8540000000 0.0645566100 - 1107.7720000000 0.2228721000 - 359.6334000000 0.4668337000 - 123.6999000000 0.3726870000 - 2 0 0 3 1 - 239.1218000000 0.1093640000 - 28.2681300000 -0.6294377000 - 11.7505700000 -0.4449871000 - 3 0 0 3 1 - 21.8299600000 0.2318734000 - 3.6088260000 -0.7272457000 - 1.5164870000 -0.4055866000 - 4 0 0 2 1 - 2.5209370000 0.2202626000 - 0.4093415000 -0.7163121000 - 5 0 0 1 1 - 0.1530953000 1.0000000000 - 2 1 1 5 1 - 1580.3740000000 0.0081757200 - 373.0976000000 0.0625525000 - 118.3523000000 0.2484745000 - 42.8589600000 0.5054137000 - 15.9778700000 0.3523443000 - 3 1 1 3 1 - 8.7533270000 0.3283504000 - 3.5160330000 0.5437991000 - 1.4307380000 0.2357859000 - 4 1 1 2 1 - 0.7091507000 -0.3244162000 - 0.2656835000 -0.5395416000 - 5 1 1 1 1 - 0.0943995000 1.0000000000 - 3 2 2 4 1 - 61.5144200000 0.0595776800 - 17.1619800000 0.2843781000 - 5.5384710000 0.5281856000 - 1.6848170000 0.4047724000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-PADE - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000 -# -Be DZV-ALL-PADE - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000 -# -B DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000 - 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000 - 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000 - 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000 - 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000 - 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000 - 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000 - 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -# NEW -# -################################################################################ -# -H DZV-ALL-PADE-NEW - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE-NEW - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE-NEW - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE-NEW - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE-NEW - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE-NEW - 1 - 1 0 1 9 3 2 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000 -# -Be DZV-ALL-PADE-NEW - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE-NEW - 1 - 1 0 1 9 3 2 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000 -# -B DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-ALL-PADE-NEW-CONFINED - 2 - 1 0 1 9 3 2 - 4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000 - 743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000 - 176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000 - 51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000 - 16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000 - 5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000 - 1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000 - 0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000 - 0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 - 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10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 - 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3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-ALL-PADE-NEW-CONFINED - 2 - 1 0 1 12 4 3 - 34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000 - 145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000 - 52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000 - 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2 - 1 0 1 12 4 3 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 - 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622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H TZV-ALL-PADE - 1 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 -# -H TZVP-ALL-PADE - 2 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He TZV-ALL-PADE - 1 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 -# -He TZVP-ALL-PADE - 2 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -B TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Al TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-BLYP - 1 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 -# -H DZVP-ALL-BLYP - 2 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -O TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000 - 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000 - 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000 - 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000 - 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000 - 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000 - 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000 - 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000 - 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -################################################################################ -# -# 6-31G* basis sets for allelectron calculations -# -################################################################################ -# -H 6-31G* - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 - 2.8253943650 0.2347269535 - 0.6401216923 0.8137573262 - 2 0 0 1 1 - 0.1612777588 1.0000000000 -# -He 6-31G* - 2 - 1 0 0 3 1 - 38.4216340000 0.0237660000 - 5.7780300000 0.1546790000 - 1.2417740000 0.4696300000 - 2 0 0 1 1 - 0.2979640000 1.0000000000 -# -Li 6-31G* - 4 - 1 0 0 6 1 - 642.4189150000 0.0021426078 - 96.7985153000 0.0162088715 - 22.0911212000 0.0773155725 - 6.2010702500 0.2457860520 - 1.9351176800 0.4701890040 - 0.6367357890 0.3454708450 - 2 0 1 3 1 1 - 2.3249184080 -0.0350917459 0.0089415080 - 0.6324303556 -0.1912328440 0.1410094640 - 0.0790534347 1.0839878000 0.9453636950 - 3 0 1 1 1 1 - 0.0359619718 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2000000000 1.0000000000 -# -Be 6-31G* - 4 - 1 0 0 6 1 - 1264.5856900000 0.0019447576 - 189.9368060000 0.0148350520 - 43.1590890000 0.0720905463 - 12.0986627000 0.2371541500 - 3.8063232200 0.4691986520 - 1.2728903000 0.3565202280 - 2 0 1 3 1 1 - 3.1964630980 -0.1126487290 0.0559801998 - 0.7478133038 -0.2295064090 0.2615506110 - 0.2199663302 1.1869167700 0.7939723390 - 3 0 1 1 1 1 - 0.0823099007 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -B 6-31G* - 4 - 1 0 0 6 1 - 2068.8822500000 0.0018662746 - 310.6495700000 0.0142514817 - 70.6830330000 0.0695516185 - 19.8610803000 0.2325729330 - 6.2993048400 0.4670787120 - 2.1270269700 0.3634314400 - 2 0 1 3 1 1 - 4.7279710710 -0.1303937970 0.0745975799 - 1.1903377360 -0.1307889510 0.3078466770 - 0.3594116829 1.1309444800 0.7434568340 - 3 0 1 1 1 1 - 0.1267512469 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C 6-31G* - 4 - 1 0 0 6 1 - 3047.5248800000 0.0018347371 - 457.3695180000 0.0140373228 - 103.9486850000 0.0688426222 - 29.2101553000 0.2321844430 - 9.2866629600 0.4679413480 - 3.1639269600 0.3623119850 - 2 0 1 3 1 1 - 7.8682723500 -0.1193324200 0.0689990666 - 1.8812885400 -0.1608541520 0.3164239610 - 0.5442492580 1.1434564400 0.7443082910 - 3 0 1 1 1 1 - 0.1687144782 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -N 6-31G* - 4 - 1 0 0 6 1 - 4173.5114600000 0.0018347722 - 627.4579110000 0.0139946270 - 142.9020930000 0.0685865518 - 40.2343293000 0.2322408730 - 12.8202129000 0.4690699480 - 4.3904370100 0.3604551990 - 2 0 1 3 1 1 - 11.6263618600 -0.1149611820 0.0675797439 - 2.7162798070 -0.1691174790 0.3239072960 - 0.7722183966 1.1458519500 0.7408951400 - 3 0 1 1 1 1 - 0.2120314975 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O 6-31G* - 4 - 1 0 0 6 1 - 5484.6716600000 0.0018310744 - 825.2349460000 0.0139501722 - 188.0469580000 0.0684450781 - 52.9645000000 0.2327143360 - 16.8975704000 0.4701928980 - 5.7996353400 0.3585208530 - 2 0 1 3 1 1 - 15.5396162500 -0.1107775490 0.0708742682 - 3.5999335860 -0.1480262620 0.3397528390 - 1.0137617500 1.1307670100 0.7271585770 - 3 0 1 1 1 1 - 0.2700058226 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F 6-31G* - 4 - 1 0 0 6 1 - 7001.7130900000 0.0018196169 - 1051.3660900000 0.0139160796 - 239.2856900000 0.0684053245 - 67.3974453000 0.2331857600 - 21.5199573000 0.4712674390 - 7.4031013000 0.3566185460 - 2 0 1 3 1 1 - 20.8479528000 -0.1085069750 0.0716287243 - 4.8083083400 -0.1464516580 0.3459121030 - 1.3440698600 1.1286885800 0.7224699570 - 3 0 1 1 1 1 - 0.3581513930 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Ne 6-31G* - 4 - 1 0 0 6 1 - 8425.8515300000 0.0018843480 - 1268.5194000000 0.0143368994 - 289.6214140000 0.0701096233 - 81.8590040000 0.2373732660 - 26.2515079000 0.4730071260 - 9.0947205100 0.3484012410 - 2 0 1 3 1 1 - 26.5321310000 -0.1071182870 0.0719095885 - 6.1017550100 -0.1461638210 0.3495133720 - 1.6962715300 1.1277735000 0.7199405120 - 3 0 1 1 1 1 - 0.4458187000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Na 6-31G* - 5 - 1 0 0 6 1 - 9993.2000000000 0.0019376600 - 1499.8900000000 0.0148070000 - 341.9510000000 0.0727055000 - 94.6796000000 0.2526290000 - 29.7345000000 0.4932420000 - 10.0063000000 0.3131690000 - 2 0 1 6 1 1 - 150.9630000000 -0.0035420800 0.0050016600 - 35.5878000000 -0.0439588000 0.0355109000 - 11.1683000000 -0.1097520000 0.1428250000 - 3.9020100000 0.1873980000 0.3386200000 - 1.3817700000 0.6466990000 0.4515790000 - 0.4663820000 0.3060580000 0.2732710000 - 3 0 1 3 1 1 - 0.4979660000 -0.2485030000 -0.0230225000 - 0.0843529000 -0.1317040000 0.9503590000 - 0.0666350000 1.2335200000 0.0598579000 - 4 0 1 1 1 1 - 0.0259544000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Mg 6-31G* - 5 - 1 0 0 6 1 - 11722.8000000000 0.0019778300 - 1759.9300000000 0.0151140000 - 400.8460000000 0.0739108000 - 112.8070000000 0.2491910000 - 35.9997000000 0.4879280000 - 12.1828000000 0.3196620000 - 2 0 1 6 1 1 - 189.1800000000 -0.0032371700 0.0049281300 - 45.2119000000 -0.0410079000 0.0349888000 - 14.3563000000 -0.1126000000 0.1407250000 - 5.1388600000 0.1486330000 0.3336420000 - 1.9065200000 0.6164970000 0.4449400000 - 0.7058870000 0.3648290000 0.2692540000 - 3 0 1 3 1 1 - 0.9293400000 -0.2122900000 -0.0224192000 - 0.2690350000 -0.1079850000 0.1922710000 - 0.1173790000 1.1758400000 0.8461810000 - 4 0 1 1 1 1 - 0.0421061000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Al 6-31G* - 5 - 1 0 0 6 1 - 13983.1000000000 0.0019426700 - 2098.7500000000 0.0148599000 - 477.7050000000 0.0728494000 - 134.3600000000 0.2468300000 - 42.8709000000 0.4872580000 - 14.5189000000 0.3234960000 - 2 0 1 6 1 1 - 239.6680000000 -0.0029261900 0.0046028500 - 57.4419000000 -0.0374083000 0.0331990000 - 18.2859000000 -0.1144870000 0.1362820000 - 6.5991400000 0.1156350000 0.3304760000 - 2.4904900000 0.6125950000 0.4491460000 - 0.9445450000 0.3937990000 0.2657040000 - 3 0 1 3 1 1 - 1.2779000000 -0.2276060000 -0.0175126000 - 0.3975900000 0.0014458300 0.2445330000 - 0.1600950000 1.0927900000 0.8049340000 - 4 0 1 1 1 1 - 0.0556577000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3250000000 1.0000000000 -# -Si 6-31G* - 5 - 1 0 0 6 1 - 16115.9000000000 0.0019594800 - 2425.5800000000 0.0149288000 - 553.8670000000 0.0728478000 - 156.3400000000 0.2461300000 - 50.0683000000 0.4859140000 - 17.0178000000 0.3250020000 - 2 0 1 6 1 1 - 292.7180000000 -0.0027809400 0.0044382600 - 69.8731000000 -0.0357146000 0.0326679000 - 22.3363000000 -0.1149850000 0.1347210000 - 8.1503900000 0.0935634000 0.3286780000 - 3.1345800000 0.6030170000 0.4496400000 - 1.2254300000 0.4189590000 0.2613720000 - 3 0 1 3 1 1 - 1.7273800000 -0.2446300000 -0.0177951000 - 0.5729220000 0.0043157200 0.2535390000 - 0.2221920000 1.0981800000 0.8006690000 - 4 0 1 1 1 1 - 0.0778369000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P 6-31G* - 5 - 1 0 0 6 1 - 19413.3000000000 0.0018516000 - 2909.4200000000 0.0142062000 - 661.3640000000 0.0699995000 - 185.7590000000 0.2400790000 - 59.1943000000 0.4847620000 - 20.0310000000 0.3352000000 - 2 0 1 6 1 1 - 339.4780000000 -0.0027821700 0.0045646200 - 81.0101000000 -0.0360499000 0.0336936000 - 25.8780000000 -0.1166310000 0.1397550000 - 9.4522100000 0.0968328000 0.3393620000 - 3.6656600000 0.6144180000 0.4509210000 - 1.4674600000 0.4037980000 0.2385860000 - 3 0 1 3 1 1 - 2.1562300000 -0.2529230000 -0.0177653000 - 0.7489970000 0.0328517000 0.2740580000 - 0.2831450000 1.0812500000 0.7854210000 - 4 0 1 1 1 1 - 0.0998317000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S 6-31G* - 5 - 1 0 0 6 1 - 21917.1000000000 0.0018692400 - 3301.4900000000 0.0142303000 - 754.1460000000 0.0696962000 - 212.7110000000 0.2384870000 - 67.9896000000 0.4833070000 - 23.0515000000 0.3380740000 - 2 0 1 6 1 1 - 423.7350000000 -0.0023767700 0.0040610100 - 100.7100000000 -0.0316930000 0.0306813000 - 32.1599000000 -0.1133170000 0.1304520000 - 11.8079000000 0.0560900000 0.3272050000 - 4.6311000000 0.5922550000 0.4528510000 - 1.8702500000 0.4550060000 0.2560420000 - 3 0 1 3 1 1 - 2.6158400000 -0.2503740000 -0.0145105000 - 0.9221670000 0.0669570000 0.3102630000 - 0.3412870000 1.0545100000 0.7544830000 - 4 0 1 1 1 1 - 0.1171670000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl 6-31G* - 5 - 1 0 0 6 1 - 25180.1000000000 0.0018329600 - 3780.3500000000 0.0140342000 - 860.4740000000 0.0690974000 - 242.1450000000 0.2374520000 - 77.3349000000 0.4830340000 - 26.2470000000 0.3398560000 - 2 0 1 6 1 1 - 491.7650000000 -0.0022973900 0.0039894000 - 116.9840000000 -0.0307137000 0.0303177000 - 37.4153000000 -0.1125280000 0.1298800000 - 13.7834000000 0.0450163000 0.3279510000 - 5.4521500000 0.5893530000 0.4535270000 - 2.2258800000 0.4652060000 0.2521540000 - 3 0 1 3 1 1 - 3.1864900000 -0.2518270000 -0.0142993000 - 1.1442700000 0.0615890000 0.3235720000 - 0.4203770000 1.0601800000 0.7435070000 - 4 0 1 1 1 1 - 0.1426570000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar 6-31G* - 5 - 1 0 0 6 1 - 28348.3000000000 0.0018252600 - 4257.6200000000 0.0139686000 - 969.8570000000 0.0687073000 - 273.2630000000 0.2362040000 - 87.3695000000 0.4822140000 - 29.6867000000 0.3420430000 - 2 0 1 6 1 1 - 575.8910000000 -0.0021597200 0.0038066500 - 136.8160000000 -0.0290775000 0.0292305000 - 43.8098000000 -0.1108270000 0.1264670000 - 16.2094000000 0.0276999000 0.3235100000 - 6.4608400000 0.5776130000 0.4548960000 - 2.6511400000 0.4886880000 0.2566300000 - 3 0 1 3 1 1 - 3.8602800000 -0.2555920000 -0.0159197000 - 1.4137300000 0.0378066000 0.3246460000 - 0.5166460000 1.0805600000 0.7439900000 - 4 0 1 1 1 1 - 0.1738880000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H SZV-GTH-PADE - 1 - 1 0 0 4 1 - 8.3744350009 -0.0238943732 - 1.8058681460 -0.1397943259 - 0.4852531032 -0.2530970874 - 0.1658235797 -0.6955307423 -# -H DZV-GTH-PADE - 1 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 -# -H DZV-GTH-PADE-CONFINED - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 -# -H DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-PADE-CONFINED - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-PADE - 1 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 -# -He DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-PADE - 1 - 1 0 0 6 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 -# -Li DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-PADE - 1 - 1 0 0 6 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 -# -Be DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000 - 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000 - 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000 - 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 4.3362505404 0.1490793580 -0.0878122158 - 1.2881820646 -0.0292634544 -0.2775568334 - 0.4037764944 -0.6882043984 -0.4712287175 - 0.1187878168 -0.3964423560 -0.4058040746 -# -C DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000 - 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000 - 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000 - 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000 - 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000 - 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000 - 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 6.1527081270 0.1506293354 -0.0950596846 - 1.8236453987 -0.0360069142 -0.2918844594 - 0.5676671941 -0.6942003416 -0.4739047963 - 0.1628232875 -0.3878973877 -0.3893444095 -# -N DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000 - 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000 - 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000 - 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 8.3044042305 0.1510163077 -0.0995678047 - 2.4579452461 -0.0393193874 -0.3011430914 - 0.7597363524 -0.6971729792 -0.4750852730 - 0.2136387585 -0.3841125601 -0.3798775565 -# -O DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000 - 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000 - 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000 - 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000 - 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000 - 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000 - 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 10.7079864789 0.1525178335 -0.1028649155 - 3.1757211287 -0.0450362306 -0.3085266108 - 0.9750975998 -0.6987425203 -0.4757649137 - 0.2701247513 -0.3801470840 -0.3724955108 -# -F DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000 - 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000 - 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000 - 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 13.7594457910 0.1483426269 -0.1044040672 - 4.0425314051 -0.0356303947 -0.3108896070 - 1.2355194419 -0.7010725739 -0.4760215931 - 0.3367033579 -0.3841124763 -0.3721573833 -# -Ne DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000 - 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000 - 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000 - 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na SZV-GTH-PADE - 1 - 2 0 1 6 2 1 - 17.6699685720 -0.1362341108 0.0270952595 0.0791962955 - 6.9071803380 -0.0645881804 0.0098743015 0.2184099565 - 2.6099085380 0.3866064317 -0.0737148250 0.3764868181 - 0.9649711690 0.5971408467 -0.2186736173 0.3922334703 - 0.3400394180 0.1756759463 -0.0301109343 0.1808450956 - 0.0432486776 -0.0017104609 1.0388873735 0.0057698929 -# -Na DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000 - 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000 - 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000 - 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000 - 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000 - 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000 - 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000 - 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000 - 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000 - 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000 - 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q2 - 2 - 3 0 0 4 2 - 2.9198644211 -0.0025733539 0.0000000000 - 0.8049484892 0.2058124895 0.0000000000 - 0.1126554966 -0.6457766724 0.0000000000 - 0.0413625487 -0.4747074468 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -Al DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000 - 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000 - 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000 - 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000 - 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000 - 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000 - 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.2032422345 0.3290350445 0.0474539126 - 0.4688409786 -0.2533118323 -0.2594473573 - 0.1679863234 -0.7870946277 -0.5440929303 - 0.0575619526 -0.1909898479 -0.3624010364 -# -Si DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000 - 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000 - 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000 - 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000 - 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000 - 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000 - 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.4961048190 0.3653028603 0.0816119465 - 0.7168717560 -0.2125795312 -0.2627452850 - 0.2411410649 -0.8136062969 -0.5627188034 - 0.0803403985 -0.2362293752 -0.3691372243 -# -P DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000 - 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000 - 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000 - 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.8379557070 0.3832201009 0.1221451195 - 1.0358088377 -0.1682229539 -0.2752006797 - 0.3298020165 -0.8258487331 -0.5729080701 - 0.1073546335 -0.2832847829 -0.3825524954 -# -S DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000 - 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000 - 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000 - 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000 - 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000 - 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000 - 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -Ar TEST-highangular-GTH-PADE - 3 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 - 3 0 5 1 1 1 1 1 1 1 - 2.0000000000 1.0000000000 1.0 1.0 1.0 1.0 1.0 -# -K DZVP-GTH-PADE - 2 - 3 0 1 6 3 3 - 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000 - 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000 - 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000 - 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000 - 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000 - 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 6 3 3 - 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000 - 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000 - 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000 - 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000 - 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000 - 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.614864 a.u. (DZV) -# -Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 3 0 1 4 3 2 - 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000 - 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000 - 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000 - 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -# Scandium -# -# Z(nuc) = 21 -# Z(eff) = 11 -# E(ref) = -46.447044 a.u. -# -Sc DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865 - 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932 - 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137 - 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705 - 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309 - 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.906922 a.u. -# -Ti DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505 - 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119 - 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864 - 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935 - 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943 - 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640 -# -# r(cov) = 2.494 a.u. -# E(ref) = -57.768017 a.u. -# -Ti DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688 - 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412 - 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233 - 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742 - 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049 - 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629 -# -# Vanadium -# -# Z(nuc) = 23 -# Z(eff) = 13 -# E(ref) = -71.188765 a.u. -# -V DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262 - 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040 - 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101 - 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208 - 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397 - 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584 -# -# Chromium -# -# Z(nuc) = 24 -# Z(eff) = 14 -# E(ref) = -86.421763 a.u. -# -Cr DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735 - 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574 - 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508 - 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055 - 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382 - 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944 -# -# Manganese -# -# Z(nuc) = 25 -# Z(eff) = 15 -# E(ref) = -103.693822 a.u. -# -Mn DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197 - 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441 - 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521 - 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142 - 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497 - 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336 -# -# Iron -# -# Z(nuc) = 26 -# Z(eff) = 16 -# E(ref) = -123.167637 a.u. -# -Fe DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973 - 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896 - 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670 - 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890 - 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614 - 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056 -# -# -# Cobalt -# -# Z(nuc) = 27 -# Z(eff) = 17 -# E(ref) = -145.074726 a.u. -# -Co DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329 - 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934 - 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695 - 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534 - 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030 - 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940 -# -# Nickel -# -# Z(nuc) = 28 -# Z(eff) = 18 -# E(ref) = -169.014868 a.u. (DZV) -# -Ni SZV-GTH-PADE-q18 SZV-GTH-PADE - 1 - 3 0 2 6 2 1 1 - 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104 - 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964 - 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353 - 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539 - 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814 - 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775 -# -Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 1 1 - 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528 - 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452 - 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726 - 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363 - 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216 - 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500 -# -Ni DZV-GTH-PADE-q18 DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181 - 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339 - 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868 - 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351 - 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148 - 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274 -# -Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456 - 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085 - 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476 - 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312 - 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551 - 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821 -# -# Z(nuc) = 28 -# Z(eff) = 10 -# E(ref) = -36.954230 a.u. -# -Ni DZV-GTH-PADE-q10 - 1 - 3 0 2 6 2 2 2 - 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062 - 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369 - 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016 - 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516 - 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785 - 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041 -# -# Copper -# -# Z(nuc) = 29 -# Z(eff) = 11 -# E(ref) = -47.922396 a.u. -# -Cu DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492 - 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062 - 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917 - 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212 - 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905 - 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979 -# -# Zinc -# -# Z(nuc) = 30 -# Z(eff) = 12 -# E(ref) = -60.408339 a.u. -# -Zn DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361 - 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057 - 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087 - 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612 - 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382 - 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633 -# -# r(cov) = 2.362 a.u. -# E(ref) = -60.299849 a.u. -# -Zn DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 2 2 - 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104 - 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901 - 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277 - 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487 - 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078 - 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665 -# -# Z(nuc) = 35 -# Z(eff) = 7 -# E(ref) = -13.399562 a.u. -# -Br DZVP-GTH-PADE - 2 - 4 0 1 6 2 2 - 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000 - 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000 - 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000 - 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000 - 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000 - 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -# Yttrium -# -# Z(nuc) = 39 -# Z(eff) = 11 -# E(ref) = -38.220903 a.u. (DZV) -# -Y SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813 - 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216 - 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520 - 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103 - 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916 - 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351 -# -Y SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321 - 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144 - 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704 - 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238 - 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487 - 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548 -# -Y DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000 - 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000 - 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000 - 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000 - 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000 - 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000 -# -Y DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000 - 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000 - 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000 - 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000 - 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000 - 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000 -# -# Zirconium -# -# Z(nuc) = 40 -# Z(eff) = 12 -# E(ref) = -46.893180 a.u. (DZV) -# -Zr SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635 - 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576 - 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769 - 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229 - 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932 - 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319 -# -Zr SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744 - 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657 - 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968 - 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546 - 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602 - 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227 -# -Zr DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000 - 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000 - 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000 - 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000 - 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000 - 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000 -# -Zr DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000 - 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000 - 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000 - 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000 - 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000 - 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000 -# -# Platinum -# -# Z(nuc) = 78 -# Z(eff) = 18 -# E(ref) = -120.876931 a.u. (DZV) -# -Pt SZV-GTH-PADE - 1 - 5 0 2 5 2 1 1 - 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127 - 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179 - 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585 - 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987 - 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014 -# -Pt DZV-GTH-PADE - 1 - 5 0 2 5 3 2 2 - 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000 - 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000 - 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000 - 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000 - 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000 -# -# r(cov) = 2.457 a.u. -# E(ref) = -120.704482 a.u. (DZV) -# -Pt SZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 2 1 1 - 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963 - 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083 - 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523 - 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550 - 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184 -# -Pt DZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 3 2 2 - 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000 - 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000 - 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000 - 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000 - 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 -# -H DZV-GTH-BLYP-CONFINED - 1 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 -# -H DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-BLYP-CONFINED - 2 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 -# -He DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 -# -Li DZVP-GTH-BLYP - 2 - 1 0 1 6 3 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 -# -Be DZVP-GTH-BLYP - 1 - 1 0 1 6 3 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000 - 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000 - 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000 - 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000 - 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000 - 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000 - 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000 - 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000 - 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000 - 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000 - 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000 - 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000 - 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-BLYP-CONFINED - 2 - 2 0 1 4 2 2 - 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000 - 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000 - 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000 - 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000 - 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000 - 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000 - 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000 - 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000 - 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000 - 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000 - 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000 - 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000 - 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000 - 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000 - 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000 - 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000 - 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000 - 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000 - 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000 - 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000 - 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000 - 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000 - 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000 - 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000 - 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000 - 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000 - 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000 - 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000 - 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000 - 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000 - 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000 - 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000 - 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000 - 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K DZVP-GTH-BLYP - 2 - 3 0 1 6 3 3 - 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000 - 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000 - 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000 - 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000 - 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000 - 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 6 3 3 - 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000 - 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000 - 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000 - 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000 - 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000 - 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.936907 a.u. -# -Ti DZV-GTH-BLYP - 1 - 3 0 2 6 3 2 2 - 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049 - 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460 - 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080 - 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556 - 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912 - 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496 -# -# Z(nuc) = 56 -# Z(eff) = 10 -# E(ref) = -25.242058 a.u. -# -Ba SZV-GTH-BLYP - 1 - 5 0 1 3 2 1 - 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393 - 0.3546440900 1.2590856152 0.8249457612 1.0335378927 - 0.0425115800 0.0618835363 -1.1709205133 0.1096101386 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew- -# Burke-Ernzerhof, 1996) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -# Hydrogen -# -# Z(nuc) = 1 -# Z(eff) = 1 -# E(ref) = -0.387060 a.u. (DZV) -# -H DZV-GTH-PBE - 1 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 -# -H DZVP-GTH-PBE - 2 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -# Carbon -# -# Z(nuc) = 6 -# Z(eff) = 4 -# E(ref) = -5.357012 a.u. (DZV) -# -C DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000 - 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000 - 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000 - 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -# Nitrogen -# -# Z(nuc) = 7 -# Z(eff) = 5 -# E(ref) = -9.642007 a.u. (DZV) -# -N DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000 - 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000 - 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000 - 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -# Oxygen -# -# Z(nuc) = 8 -# Z(eff) = 6 -# E(ref) = -15.773873 a.u. (DZV) -# -O DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000 - 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000 - 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000 - 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -# Magnesium -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -63.225154 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 2 0 1 6 3 3 - 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000 - 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000 - 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000 - 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000 - 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000 - 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# all radii fixed to 0.18 -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -62.588650 a.u. (DZV) -# -Mg DZV-GTH-PBE-q10-soft - 2 - 2 0 1 6 3 3 - 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000 - 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000 - 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000 - 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000 - 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000 - 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# Z(nuc) = 12 -# Z(eff) = 2 -# E(ref) = -0.826790 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q2 - 2 - 3 0 0 4 2 - 1.4682667137 0.0219081251 0.0000000000 - 0.6661420794 0.1894369669 0.0000000000 - 0.1116164481 -0.6758108328 0.0000000000 - 0.0398960535 -0.4565650195 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -# Silicon -# -# Z(nuc) = 14 -# Z(eff) = 4 -# E(ref) = -3.739451 a.u. (DZV) -# -Si DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000 - 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000 - 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000 - 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -# Phosphorus -# -# Z(nuc) = 15 -# Z(eff) = 5 -# E(ref) = -6.396285 a.u. (DZV) -# -P DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000 - 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000 - 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000 - 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -# Sulfur -# -# Z(nuc) = 16 -# Z(eff) = 6 -# E(ref) = -10.064918 a.u. (DZV) -# -S DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000 - 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000 - 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000 - 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.615304 a.u. (DZV) -# -Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 3 0 1 4 3 2 - 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000 - 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000 - 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000 - 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -################################################################################ -# -# QS basis sets using as a guidance the results returned by -# http://www.emsl.pnl.gov/forms/basisform.html -# for BASIS="6-311++G(3df,3pd)" -# (i.e. a pretty good gaussian basis set) -# only polarisation / diffuse exponents are taken from this set -# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV -# for the base part -# as they're not really family basis sets, they are not optimal for performance with QS -# TZVDD3DF3PD-GTH-BLYP -# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo -# -# -#Elements References -#-------- ---------- -#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, -# J. Chem. Phys. 72, 650 (1980) -#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). -#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, -# J. Chem. Phys. 107, 5016 (1997). -#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, -# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). -#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. -# 103, 1878 (1995) -#Elements References -#-------- ---------- -#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) -#Elements Reference -#-------- ---------- -#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 -# (1983). -# -H TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 0 4 3 - 8.5926819670 -0.0253743372 0.0000000000 0.0 - 1.8741624886 -0.1423057735 0.0000000000 0.0 - 0.5105244224 -0.2688793627 0.0000000000 1.0 - 0.1671584984 -0.6811381593 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 1.0000 1.0 - 1 0 0 1 1 - 0.0360 1.0 -# -He TZVDD3DF3PD-GTH-BLYP - 5 - 1 0 0 4 3 - 11.1193917922 -0.0770450237 0.0000000000 0.0 - 2.7858130727 -0.2506337219 0.0000000000 0.0 - 0.7622149528 -0.4810430873 0.0000000000 1.0 - 0.2069465438 -0.3647148361 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 2.0000 1.0 -# -Li TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 0.8000 1.0 - 3 2 2 1 1 - 0.2000 1.0 - 3 2 2 1 1 - 0.0500 1.0 - 4 3 3 1 1 - 0.1500 1.0 - 2 0 1 1 1 1 - 0.0074 1.0 1.0 -# -Be TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 1 6 5 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 1.02000 1.0 - 3 2 2 1 1 - 0.25500 1.0 - 3 2 2 1 1 - 0.06375 1.0 - 4 3 3 1 1 - 0.26000 1.0 - 2 0 1 1 1 1 - 0.0207 1.0 1.0 - -# -B TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0 - 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0 - 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0 - 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0 - 3 2 2 1 1 - 1.60400 1.0 - 3 2 2 1 1 - 0.40100 1.0 - 3 2 2 1 1 - 0.10025 1.0 - 4 3 3 1 1 - 0.50000 1.0 - 2 0 1 1 1 1 - 0.03150 1.0 1.0 -# -C TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0 - 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0 - 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0 - 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0 - 3 2 2 1 1 - 2.50400 1.0 - 3 2 2 1 1 - 0.62600 1.0 - 3 2 2 1 1 - 0.15650 1.0 - 4 3 3 1 1 - 0.80000 1.0 - 2 0 1 1 1 1 - 0.04380 1.0 1.0 - -# -N TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0 - 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0 - 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0 - 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0 - 3 2 2 1 1 - 3.65200 1.0 - 3 2 2 1 1 - 0.91300 1.0 - 3 2 2 1 1 - 0.22825 1.0 - 4 3 3 1 1 - 1.00000 1.0 - 2 0 1 1 1 1 - 0.06390 1.0 1.0 -# -O TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0 - 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0 - 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0 - 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0 - 3 2 2 1 1 - 5.16000 1.0 - 3 2 2 1 1 - 1.29200 1.0 - 3 2 2 1 1 - 0.33250 1.0 - 4 3 3 1 1 - 1.40000 1.0 - 2 0 1 1 1 1 - 0.08450 1.0 1.0 -# -F TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0 - 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0 - 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0 - 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0 - 3 2 2 1 1 - 7.00000 1.0 - 3 2 2 1 1 - 1.75000 1.0 - 3 2 2 1 1 - 0.43750 1.0 - 4 3 3 1 1 - 1.85000 1.0 - 2 0 1 1 1 1 - 0.10760 1.0 1.0 -# -Ne TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0 - 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0 - 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0 - 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0 - 3 2 2 1 1 - 9.21600 1.0 - 3 2 2 1 1 - 2.30400 1.0 - 3 2 2 1 1 - 0.57600 1.0 - 4 3 3 1 1 - 2.50000 1.0 - 2 0 1 1 1 1 - 0.13000 1.0 1.0 -# -Na TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.15000 1.0 - 2 0 1 1 1 1 - 0.00760 1.0 1.0 - -# -Mg TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.20000 1.0 - 2 0 1 1 1 1 - 0.01460 1.0 1.0 - -# -Al TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0 - 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0 - 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0 - 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0 - 3 2 2 1 1 - 1.30000 1.0 - 3 2 2 1 1 - 0.32500 1.0 - 3 2 2 1 1 - 0.08125 1.0 - 4 3 3 1 1 - 0.25000 1.0 - 2 0 1 1 1 1 - 0.03180 1.0 1.0 -# -Si TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0 - 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0 - 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0 - 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0 - 3 2 2 1 1 - 1.80000 1.0 - 3 2 2 1 1 - 0.45000 1.0 - 3 2 2 1 1 - 0.11250 1.0 - 4 3 3 1 1 - 0.32000 1.0 - 2 0 1 1 1 1 - 0.03310 1.0 1.0 -# -P TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0 - 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0 - 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0 - 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0 - 3 2 2 1 1 - 2.20000 1.0 - 3 2 2 1 1 - 0.55000 1.0 - 3 2 2 1 1 - 0.13750 1.0 - 4 3 3 1 1 - 0.45000 1.0 - 2 0 1 1 1 1 - 0.03480 1.0 1.0 -# -S TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0 - 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0 - 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0 - 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0 - 3 2 2 1 1 - 2.60000 1.0 - 3 2 2 1 1 - 0.65000 1.0 - 3 2 2 1 1 - 0.16250 1.0 - 4 3 3 1 1 - 0.55000 1.0 - 2 0 1 1 1 1 - 0.04050 1.0 1.0 -# -Cl TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0 - 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0 - 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0 - 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0 - 3 2 2 1 1 - 3.00000 1.0 - 3 2 2 1 1 - 0.75000 1.0 - 3 2 2 1 1 - 0.18750 1.0 - 4 3 3 1 1 - 0.70000 1.0 - 2 0 1 1 1 1 - 0.04830 1.0 1.0 -# -Ar TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0 - 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0 - 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0 - 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0 - 3 2 2 1 1 - 3.40000 1.0 - 3 2 2 1 1 - 0.85000 1.0 - 3 2 2 1 1 - 0.21250 1.0 - 4 3 3 1 1 - 0.85000 1.0 - 2 0 1 1 1 1 - 0.06000 1.0 1.0 diff --git a/tests/QMMM/QS/regtest-4/C11H24.pdb b/tests/QMMM/QS/regtest-4/C11H24.pdb deleted file mode 100644 index acac12b33b..0000000000 --- a/tests/QMMM/QS/regtest-4/C11H24.pdb +++ /dev/null @@ -1,38 +0,0 @@ -REMARK PROTEIN -REMARK GENERATED BY BABEL 1.6 -ATOM 1 CTL3 UND A 1 0.000 0.000 0.000 0.00 -0.27 UND C -ATOM 2 HAL3 UND A 1 1.089 0.000 0.000 0.00 0.09 UND H -ATOM 3 HAL3 UND A 1 -0.363 1.027 0.000 0.00 0.09 UND H -ATOM 4 HAL3 UND A 1 -0.363 -0.513 -0.889 0.00 0.09 UND H -ATOM 5 CTL2 UND A 1 -0.483 -0.684 1.184 0.00 -0.18 UND C -ATOM 6 HAL2 UND A 1 -0.120 -0.170 2.073 0.00 0.09 UND H -ATOM 7 HAL2 UND A 1 -1.572 -0.684 1.184 0.00 0.09 UND H -ATOM 8 CTL2 UND A 1 -0.000 -2.051 1.184 0.00 -0.18 UND C -ATOM 9 HAL2 UND A 1 1.089 -2.051 1.184 0.00 0.09 UND H -ATOM 10 HAL2 UND A 1 -0.363 -2.564 0.295 0.00 0.09 UND H -ATOM 11 CTL2 UND A 1 -0.483 -2.734 2.368 0.00 -0.18 UND C -ATOM 12 HAL2 UND A 1 -0.120 -3.761 2.368 0.00 0.09 UND H -ATOM 13 HAL2 UND A 1 -1.572 -2.734 2.368 0.00 0.09 UND H -ATOM 14 CTL2 UND A 1 -0.000 -2.051 3.552 0.00 -0.18 UND C -ATOM 15 HAL2 UND A 1 1.089 -2.051 3.552 0.00 0.09 UND H -ATOM 16 HAL2 UND A 1 -0.363 -1.024 3.552 0.00 0.09 UND H -ATOM 17 CTL2 UND A 1 -0.483 -2.734 4.736 0.00 -0.18 UND C -ATOM 18 HAL2 UND A 1 -0.120 -2.221 5.625 0.00 0.09 UND H -ATOM 19 HAL2 UND A 1 -1.572 -2.734 4.736 0.00 0.09 UND H -ATOM 20 CTL2 UND A 1 -0.000 -4.101 4.736 0.00 -0.18 UND C -ATOM 21 HAL2 UND A 1 1.089 -4.101 4.736 0.00 0.09 UND H -ATOM 22 HAL2 UND A 1 -0.363 -4.615 3.847 0.00 0.09 UND H -ATOM 23 CTL2 UND A 1 -0.483 -4.785 5.920 0.00 -0.18 UND C -ATOM 24 HAL2 UND A 1 -0.120 -4.271 6.809 0.00 0.09 UND H -ATOM 25 HAL2 UND A 1 -1.572 -4.785 5.920 0.00 0.09 UND H -ATOM 26 CTL2 UND A 1 -0.000 -6.152 5.920 0.00 -0.18 UND C -ATOM 27 HAL2 UND A 1 1.089 -6.152 5.920 0.00 0.09 UND H -ATOM 28 HAL2 UND A 1 -0.363 -6.665 5.030 0.00 0.09 UND H -ATOM 29 CTL2 UND A 1 -0.483 -6.835 7.104 0.00 -0.18 UND C -ATOM 30 HAL2 UND A 1 -0.120 -6.322 7.993 0.00 0.09 UND H -ATOM 31 HAL2 UND A 1 -1.572 -6.835 7.104 0.00 0.09 UND H -ATOM 32 CTL3 UND A 1 -0.000 -8.202 7.104 0.00 -0.27 UND C -ATOM 33 HAL3 UND A 1 1.089 -8.202 7.104 0.00 0.09 UND H -ATOM 34 HAL3 UND A 1 -0.336 -8.678 7.927 0.00 0.09 UND H -ATOM 35 HAL3 UND A 1 -0.363 -8.716 6.214 0.00 0.09 UND H -END diff --git a/tests/QMMM/QS/regtest-4/FAKE_POTENTIAL b/tests/QMMM/QS/regtest-4/FAKE_POTENTIAL deleted file mode 100644 index f78fb3bded..0000000000 --- a/tests/QMMM/QS/regtest-4/FAKE_POTENTIAL +++ /dev/null @@ -1,27 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -################################################################################ -# -# PADE functional -# ANTYMATTER -> inverts the sign of the core charge -# -################################################################################ -# -NA GTH-P-NOEL - 1 - 0.75000000 2 -4.18023680 0.72507482 - 0 -# -CL GTH-M-NOEL - -1 - 0.75000000 2 -4.18023680 0.72507482 - 0 -# diff --git a/tests/QMMM/QS/regtest-4/MM_POTENTIAL b/tests/QMMM/QS/regtest-4/MM_POTENTIAL deleted file mode 100644 index 80a2844baa..0000000000 --- a/tests/QMMM/QS/regtest-4/MM_POTENTIAL +++ /dev/null @@ -1,36 +0,0 @@ -&MM_FIT_POT -RADIUS 0.44 Angstrom -7 -0.230734 1.45439 Bohr -0.270339 1.09485 Bohr -0.0758554 4.90671 Bohr -0.190667 0.883485 Bohr -0.17373 1.96564 Bohr -0.127689 2.65816 Bohr -0.0951041 3.59164 Bohr -&END - -&MM_FIT_POT -RADIUS 0.78 Angstrom -7 -0.0659236 1.52746 Bohr -0.112021 1.74891 Bohr -0.0648734 4.29703 Bohr -0.0797339 3.37316 Bohr -0.0978985 2.66634 Bohr -0.113883 2.13022 Bohr -0.056382 5.56571 Bohr -&END - -&MM_FIT_POT -RADIUS 0.80 Angstrom -7 -0.0627435 1.56521 Bohr -0.1100120 2.16821 Bohr -0.0951723 2.70465 Bohr -0.0779049 3.41131 Bohr -0.0555558 5.59989 Bohr -0.0636588 4.33400 Bohr -0.1073780 1.78665 Bohr -&END - diff --git a/tests/QMMM/QS/regtest-4/POTENTIAL b/tests/QMMM/QS/regtest-4/POTENTIAL deleted file mode 100644 index 95aa33ea77..0000000000 --- a/tests/QMMM/QS/regtest-4/POTENTIAL +++ /dev/null @@ -1,2366 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# ----------------------------------------------------- -# -# Literature: - S. Goedecker, M. Teter, and J. Hutter, -# Phys. Rev. B 54, 1703 (1996). -# - C. Hartwigsen, S. Goedecker, and J. Hutter, -# Phys. Rev. B 58, 3641 (1998). -# -# GTH-potential format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) -# nprj -# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) -# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) -# . . . -# . . . -# . . . -# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), -# i=1,nprj_ppnl(nprj)) -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# nexp_ppl : Number of the local pseudopotential functions -# cexp_ppl : Coefficients of the local pseudopotential functions -# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) -# r : Radius of the non-local part for angular momentum quantum number l -# defined by the Gaussian function exponents alpha_prj_ppnl -# nprj_ppnl: Number of the non-local projectors for the angular momentum -# quantum number l -# hprj_ppnl: Coefficients of the non-local projector functions -# -################################################################################ -# -# Allelectron (full nuclear potential definitions in the GTH-format) -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 -# -Kr - ALLELECTRON ALL - 8 18 10 - 0.50000000 -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional -# PADE, which is the default for LDA. -# -################################################################################ -# -# BLYP functional -# -################################################################################ -# -H GTH-BLYP-q1 - 1 - 0.20000000 2 -4.19596147 0.73049821 - 0 -# -He GTH-BLYP-q2 - 2 - 0.20000000 2 -9.14737128 1.71197792 - 0 -# -Li GTH-BLYP-q3 - 3 - 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 -# -Be GTH-BLYP-q4 - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 -# -B GTH-BLYP-q3 - 2 1 - 0.42407181 2 -6.10890761 0.98586957 - 2 - 0.37086003 1 6.34339578 - 0.34936716 0 -# -C GTH-BLYP-q4 - 2 2 - 0.33806609 2 -9.13626871 1.42925956 - 2 - 0.30232223 1 9.66551228 - 0.28637912 0 -# -N GTH-BLYP-q5 - 2 3 - 0.28287094 2 -12.73646720 1.95107926 - 2 - 0.25523449 1 13.67893172 - 0.24313253 0 -# -O GTH-BLYP-q6 - 2 4 - 0.24342026 2 -16.99189235 2.56614206 - 2 - 0.22083140 1 18.38885102 - 0.21720070 0 -# -F GTH-BLYP-q7 - 2 5 - 0.21384014 2 -21.90241518 3.27597572 - 2 - 0.19459028 1 23.79658295 - 0.18786326 0 -# -Ne GTH-BLYP-q8 - 2 6 - 0.19000000 2 -28.61959769 4.15549516 - 2 - 0.17823784 2 27.95784886 0.83365601 - -1.07624528 - 0.15276372 1 0.33116999 -# -Na GTH-BLYP-q9 - 3 6 - 0.23396502 2 -2.68948346 -0.50947769 - 2 - 0.14977690 1 32.85715860 - 0.12319901 1 -13.99900802 -# -Mg GTH-BLYP-q10 - 4 6 - 0.20098403 2 -19.33029317 2.86005812 - 2 - 0.14107967 1 40.67473040 - 0.10456134 1 -10.73617094 -# -Al GTH-BLYP-q3 - 2 1 - 0.45000000 1 -7.66683204 - 2 - 0.49773601 2 6.46303151 -1.58386957 - 2.04476682 - 0.56545785 1 1.81826715 -# -Si GTH-BLYP-q4 - 2 2 - 0.44000000 1 -6.25958674 - 2 - 0.44465247 2 8.31460936 -2.33277947 - 3.01160535 - 0.50279207 1 2.33241791 -# -P GTH-BLYP-q5 - 2 3 - 0.43000000 1 -5.92953335 - 2 - 0.40286945 2 10.41483915 -3.13168757 - 4.04299126 - 0.45245811 1 2.95358263 -# -S GTH-BLYP-q6 - 2 4 - 0.42000000 1 -5.98880045 - 2 - 0.36973266 2 12.55648450 -3.91290459 - 5.05153810 - 0.41287571 1 3.58772114 -# -Cl GTH-BLYP-q7 - 2 5 - 0.41000000 1 -6.35705212 - 2 - 0.34311864 2 14.68134781 -4.64034312 - 5.99065720 - 0.38113517 1 4.22292428 -# -Ar GTH-BLYP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.32154985 2 16.80099893 -5.32871056 - 6.87933576 - 0.35544413 1 4.87719604 -# -Ca GTH-BLYP-q10 - 4 6 - 0.39000000 2 -4.03561119 -1.61257448 - 3 - 0.28936507 2 20.42566030 -7.23674813 - 9.34260166 - 0.31177925 2 7.53169389 -2.08537690 - 2.46745122 - 0.69141876 1 0.05522276 -# -Ti GTH-BLYP-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-BLYP-q13 - 4 6 3 - 0.37500000 2 7.09567441 -0.32225919 - 3 - 0.32984260 2 1.99203993 4.73916314 - -6.11823331 - 0.24621323 2 -5.54974480 8.76420181 - -10.36994343 - 0.24115328 1 -9.44436162 -# -Cr GTH-BLYP-q14 - 3 6 5 - 0.37000000 2 5.81498098 -0.67571792 - 3 - 0.31671447 2 2.60698311 5.06715750 - -6.54167220 - 0.23961308 2 -4.66668172 7.57290229 - -8.96037883 - 0.22092939 1 -11.18989241 -# -Mn GTH-BLYP-q15 - 4 6 5 - 0.36500000 2 6.17870291 -0.44450988 - 3 - 0.29784355 2 1.69433567 6.39053422 - -8.25014420 - 0.24582549 2 -6.53742440 7.84591162 - -9.28340782 - 0.22244655 1 -11.66961579 -# -Fe GTH-BLYP-q16 - 4 6 6 - 0.36000000 2 7.01102510 -0.22274667 - 3 - 0.27620533 2 0.61149598 7.99235733 - -10.31808895 - 0.24713005 2 -8.71055592 8.68416924 - -10.27524761 - 0.22353398 1 -12.41150401 -# -Co GTH-BLYP-q17 - 4 6 7 - 0.35500000 2 3.43297847 0.61491331 - 3 - 0.27555403 2 0.19362864 9.18128009 - -11.85298162 - 0.24312795 2 -8.92204873 9.23263048 - -10.92419570 - 0.22362456 1 -11.75878279 -# -Ni GTH-BLYP-q18 - 4 6 8 - 0.35000000 2 4.07602942 0.23312841 - 3 - 0.25714683 2 0.09878517 10.14864210 - -13.10184061 - 0.24975271 2 -8.34861501 7.26677121 - -8.59815964 - 0.21247761 1 -13.67293293 -# -Cu GTH-BLYP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.43078178 3 10.29852604 -6.05837033 1.70054574 - 10.58726032 -4.39079021 - 3.48508169 - 0.55080544 2 2.74458701 -0.86295510 - 1.02106225 - 0.26558610 1 -12.66158247 -# -Zn GTH-BLYP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39855016 3 11.95945993 -8.66522085 2.80807710 - 15.75408976 -7.25042390 - 5.75484556 - 0.54556247 2 2.51050004 -0.44032483 - 0.52099937 - 0.25168465 1 -14.32309848 -# -Ge GTH-BLYP-q4 - 2 2 - 0.54000000 0 - 3 - 0.42737427 3 7.55651469 -0.07090242 -1.72596317 - -2.71574467 4.45641774 - -3.53717192 - 0.57489897 2 0.80056266 0.71307408 - -0.84372063 - 0.78547258 1 0.21870790 -# -Br GTH-BLYP-q7 - 2 5 - 0.50000000 0 - 3 - 0.43612268 3 6.23128313 0.21889262 -1.12467641 - -2.11187548 2.90390201 - -2.30490077 - 0.45379296 2 2.46574310 0.49636818 - -0.58731075 - 0.53315603 1 0.74724056 -# -Zr GTH-BLYP-q12 - 4 6 2 - 0.47000000 2 7.68287419 -1.83482397 - 3 - 0.26098833 2 22.58608773 -8.39346102 - 10.83591158 - 0.28950143 2 8.50003567 -5.29014739 - 6.25938680 - 0.57680902 2 0.04082300 0.26426022 - -0.29964293 -# -I GTH-BLYP-q7 - 2 5 - 0.56000000 1 13.73638610 - 3 - 0.58939001 3 0.21393489 0.88456526 -0.02067022 - -1.17558896 0.05337028 - -0.04236135 - 0.54232717 2 0.28721066 0.46932671 - -0.55531485 - 0.77040506 1 0.30709615 -# -Ba GTH-BLYP-q10 - 4 6 - 0.54000000 2 24.53545105 -2.47807384 - 4 - 0.48569784 2 0.09387924 1.15171729 - -1.48686063 - 0.39622579 2 0.84537359 -1.74106987 - 2.06006165 - 0.66014281 1 0.42755776 - 0.30049122 1 -19.65179380 -# -Ba GTH-BLYP-q2 - 2 - 1.20000000 0 - 3 - 1.03638675 3 1.42164527 -0.44534139 -0.07451309 - 0.45373771 0.19239197 - -0.15270639 - 1.25440147 2 0.73041014 -0.29211206 - 0.34563165 - 0.87881774 1 -0.85472852 -# -W GTH-BLYP-q14 - 4 6 4 - 0.54000000 2 6.68380890 -0.31709158 - 3 - 0.39238521 3 -1.92936041 4.30955402 2.23540296 - -1.92772713 -5.77178561 - 4.58121281 - 0.39242369 2 -5.22265341 6.11414396 - -7.23435270 - 0.37281208 2 -6.46250589 7.70934709 - -8.74157793 -# -################################################################################ -# -# BP functional -# -################################################################################ -# -H GTH-BP-q1 - 1 - 0.20000000 2 -4.18576872 0.72693955 - 0 -# -He GTH-BP-q2 - 2 - 0.20000000 2 -9.13007508 1.70547521 - 0 -# -Li GTH-BP-q3 - 3 - 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 -# -Be GTH-BP-q4 - 4 - 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 -# -B GTH-BP-q3 - 2 1 - 0.41689069 2 -5.92229378 0.92456157 - 2 - 0.37107711 1 6.29599634 - 0.35853552 0 -# -C GTH-BP-q4 - 2 2 - 0.33679692 2 -8.86848685 1.35447596 - 2 - 0.30241022 1 9.62271161 - 0.28961690 0 -# -N GTH-BP-q5 - 2 3 - 0.28309178 2 -12.45088915 1.87519554 - 2 - 0.25528977 1 13.63656889 - 0.24443710 0 -# -O GTH-BP-q6 - 2 4 - 0.24401839 2 -16.70590802 2.49292672 - 2 - 0.22086487 1 18.34759371 - 0.21290362 0 -# -F GTH-BP-q7 - 2 5 - 0.21448854 2 -21.61832219 3.20543202 - 2 - 0.19461036 1 23.75712327 - 0.18640875 0 -# -Ne GTH-BP-q8 - 2 6 - 0.19000000 2 -27.05603079 4.33563519 - 2 - 0.17609718 2 28.15075707 0.83365601 - -1.07624528 - 0.19349680 1 -0.24066336 -# -Na GTH-BP-q1 - 1 - 0.75473588 1 -2.13985326 - 2 - 0.72207334 2 2.08932802 -0.33891173 - 0.43753317 - 0.87531990 1 0.49722485 -# -Na GTH-BP-q9 - 3 6 - 0.21033221 2 1.69258850 0.50357981 - 2 - 0.13173054 1 40.12933608 - 0.14067337 1 -12.69190352 -# -Mg GTH-BP-q10 - 4 6 - 0.20344528 2 -19.14863290 2.82311627 - 2 - 0.14101308 1 40.61528144 - 0.10485644 1 -10.81236006 -# -Al GTH-BP-q3 - 2 1 - 0.45000000 1 -7.51792352 - 2 - 0.48626591 2 6.97775636 -1.91568248 - 2.47313545 - 0.56192765 1 1.85584177 -# -Si GTH-BP-q4 - 2 2 - 0.44000000 1 -6.31784112 - 2 - 0.43603553 2 8.90462481 -2.69406309 - 3.47802049 - 0.49841919 1 2.41937486 -# -P GTH-BP-q5 - 2 3 - 0.43000000 1 -5.89229627 - 2 - 0.39681575 2 10.93288778 -3.45803253 - 4.46430080 - 0.44912129 1 3.03004831 -# -S GTH-BP-q6 - 2 4 - 0.42000000 1 -6.03304243 - 2 - 0.36545997 2 13.05126503 -4.21706733 - 5.44421051 - 0.41024550 1 3.67822896 -# -Cl GTH-BP-q7 - 2 5 - 0.41000000 1 -6.39460178 - 2 - 0.34001772 2 15.11347341 -4.90811514 - 6.33634940 - 0.37914105 1 4.30633607 -# -Ar GTH-BP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31922565 2 17.15805529 -5.55332249 - 7.16930851 - 0.35391145 1 4.94347383 -# -Ca GTH-BP-q10 - 4 6 - 0.39000000 2 -5.15066460 -1.27635919 - 3 - 0.29180561 2 20.37501847 -6.39225402 - 8.25236446 - 0.30585091 2 8.08679088 -2.35194765 - 2.78286198 - 0.69084590 1 0.05057463 -# -Sc GTH-BP-q11 - 4 6 1 - 0.38500000 2 8.15113811 -0.54578786 - 3 - 0.36408582 2 2.63374349 3.01189542 - -3.88834027 - 0.24337293 2 -2.59643301 7.97785435 - -9.43952457 - 0.25316272 1 -8.16168667 -# -Ti GTH-BP-q12 - 4 6 2 - 0.38000000 2 8.75240544 -0.72051287 - 3 - 0.33725619 2 2.57793688 3.67192953 - -4.74044064 - 0.24244686 2 -4.63571761 8.84700754 - -10.46792049 - 0.24327738 1 -9.40815808 -# -V GTH-BP-q13 - 4 6 3 - 0.37500000 2 7.15179161 -0.34356487 - 3 - 0.32978741 2 1.96706044 4.72624160 - -6.10155167 - 0.24617385 2 -5.58236403 8.79691014 - -10.40864444 - 0.24115908 1 -9.44742960 -# -Cr GTH-BP-q14 - 3 6 5 - 0.37000000 2 5.65864275 -0.68098927 - 3 - 0.31450745 2 2.82535174 5.00194988 - -6.45748952 - 0.24079099 2 -4.43722064 7.25268232 - -8.58148945 - 0.22035720 1 -11.18549799 -# -Mn GTH-BP-q15 - 4 6 5 - 0.36500000 2 6.08697327 -0.45767881 - 3 - 0.29664936 2 1.82641604 6.37301365 - -8.22752524 - 0.24691092 2 -6.51555304 7.91051030 - -9.35984201 - 0.22235797 1 -11.61828411 -# -Fe GTH-BP-q16 - 4 6 6 - 0.36000000 2 6.76627078 -0.22960467 - 3 - 0.27801949 2 0.64092335 7.90310889 - -10.20286971 - 0.25211093 2 -7.91342590 7.66613465 - -9.07069285 - 0.22286543 1 -12.38774903 -# -Co GTH-BP-q17 - 4 6 7 - 0.35500000 2 3.11870813 0.60978675 - 3 - 0.27344715 2 0.60869990 9.05959793 - -11.69589063 - 0.24486484 2 -8.73194160 9.19441838 - -10.87898254 - 0.22321373 1 -11.65940289 -# -Ni GTH-BP-q18 - 4 6 8 - 0.35000000 2 1.98092026 0.67873534 - 3 - 0.26151729 2 0.64051423 9.97129765 - -12.87288991 - 0.22299669 2 -11.03584887 12.32415881 - -14.58214136 - 0.21531615 1 -12.60737765 -# -Cu GTH-BP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42826021 3 9.92997278 -6.73378071 2.06123370 - 12.04587038 -5.32208253 - 4.22427205 - 0.56179993 2 2.52706517 -0.76026621 - 0.89955911 - 0.26481830 1 -12.79028986 -# -Zn GTH-BP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39853504 3 11.71430184 -8.95271466 3.10389577 - 16.60639177 -8.01422441 - 6.36109342 - 0.54277993 2 2.59454952 -0.56410898 - 0.66746275 - 0.25119891 1 -14.42369639 -# -Zr GTH-BP-q12 - 4 6 2 - 0.47000000 2 7.71710396 -1.87349588 - 3 - 0.26012850 2 23.33316266 -8.48756302 - 10.95739674 - 0.28909449 2 8.57471102 -5.33803887 - 6.31605277 - 0.57923104 2 0.03180631 0.27415481 - -0.31086233 -# -Ru GTH-BP-q16 - 3 6 7 - 0.43000000 2 14.95348689 -0.02426473 - 3 - 0.35723814 2 -1.36117090 5.92761103 - -7.65251293 - 0.36153743 2 -4.67111662 4.55280703 - -5.38695393 - 0.47093469 2 0.51873585 -2.29176040 - 2.59861204 -# -Cs GTH-BP-q1 - 1 - 1.20000000 0 - 3 - 1.15311278 3 0.93256439 0.00814108 -0.14921814 - -0.25321342 0.38527959 - -0.30580619 - 1.29745832 2 0.63229903 -0.43114835 - 0.51014161 - 1.01147944 1 -0.69777439 -# -Cs GTH-BP-q9 - 3 6 - 0.54000000 2 33.18925821 -2.80669630 - 4 - 0.44888547 2 -3.15382781 3.31288554 - -4.27691685 - 0.36087547 2 -5.24766705 3.25354825 - -3.84965020 - 0.76171895 1 0.18517971 - 0.33862935 1 -16.82118432 -# -################################################################################ -# -# HCTH120 functional -# -################################################################################ -# -H GTH-HCTH120-q1 - 1 - 0.20000000 2 -4.17956174 0.72571934 - 0 -# -O GTH-HCTH120-q6 - 2 4 - 0.24476117 2 -16.35853832 2.42680904 - 2 - 0.22092765 1 18.29885210 - 0.21259318 0 -# -Ar GTH-HCTH120-q8 - 2 6 - 0.40000000 1 -7.01660399 - 2 - 0.31726372 2 17.43470209 -5.68655497 - 7.34131090 - 0.35199759 1 4.99753699 -# -################################################################################ -# -# HCTH407 functional -# -################################################################################ -# -H GTH-HCTH407-q1 - 1 - 0.20000000 2 -4.17855435 0.72595112 - 0 -# -O GTH-HCTH407-q6 - 2 4 - 0.24634413 2 -16.39807931 2.45634724 - 2 - 0.22101140 1 18.29754812 - 0.21441275 0 -# -################################################################################ -# -# PADE functional -# -################################################################################ -# -H GTH-PADE-q1 - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE-q2 - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE-q1 - 1 - 0.78755305 2 -1.89261247 0.28605968 - 2 - 0.66637518 1 1.85881111 - 1.07930561 1 -0.00589504 -# -Li GTH-PADE-q3 - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE-q2 - 2 - 0.73900865 2 -2.59295078 0.35483893 - 2 - 0.52879656 1 3.06166591 - 0.65815348 1 0.09246196 -# -Be GTH-PADE-q4 - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE-q3 - 2 1 - 0.43392956 2 -5.57864173 0.80425145 - 2 - 0.37384326 1 6.23392822 - 0.36039317 0 -# -C GTH-PADE-q4 - 2 2 - 0.34883045 2 -8.51377110 1.22843203 - 2 - 0.30455321 1 9.52284179 - 0.23267731 0 -# -N GTH-PADE-q5 - 2 3 - 0.28917923 2 -12.23481988 1.76640728 - 2 - 0.25660487 1 13.55224272 - 0.27013369 0 -# -O GTH-PADE-q6 - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 -# -F GTH-PADE-q7 - 2 5 - 0.21852465 2 -21.30736112 3.07286942 - 2 - 0.19556721 1 23.58494211 - 0.17426832 0 -# -Ne GTH-PADE-q8 - 2 6 - 0.19000000 2 -27.69285182 4.00590585 - 2 - 0.17948804 2 28.50609828 0.41682801 - -1.07624528 - 0.21491271 1 -0.00008991 -# -Na GTH-PADE-q1 - 1 - 0.88550938 1 -1.23886713 - 2 - 0.66110390 2 1.84727135 -0.22540903 - 0.58200362 - 0.85711928 1 0.47113258 -# -Na GTH-PADE-q9 - 3 6 - 0.24631780 2 -7.54559253 1.12599671 - 2 - 0.14125125 1 36.55698653 - 0.13966840 1 -10.39208332 -# -Mg GTH-PADE-q10 - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE-q3 - 2 1 - 0.45000000 1 -8.49135116 - 2 - 0.46010427 2 5.08833953 -1.03784325 - 2.67969975 - 0.53674439 1 2.19343827 -# -Si GTH-PADE-q4 - 2 2 - 0.44000000 1 -7.33610297 - 2 - 0.42273813 2 5.90692831 -1.26189397 - 3.25819622 - 0.48427842 1 2.72701346 -# -P GTH-PADE-q5 - 2 3 - 0.43000000 1 -6.65421981 - 2 - 0.38980284 2 6.84213556 -1.49369090 - 3.85669332 - 0.44079585 1 3.28260592 -# -S GTH-PADE-q6 - 2 4 - 0.42000000 1 -6.55449184 - 2 - 0.36175665 2 7.90530250 -1.73188130 - 4.47169830 - 0.40528502 1 3.86657900 -# -Cl GTH-PADE-q7 - 2 5 - 0.41000000 1 -6.86475431 - 2 - 0.33820832 2 9.06223968 -1.96193036 - 5.06568240 - 0.37613709 1 4.46587640 -# -Ar GTH-PADE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31738081 2 10.24948699 -2.16984522 - 5.60251627 - 0.35161921 1 4.97880101 -# -K GTH-PADE-q1 - 1 - 0.95000000 0 - 3 - 0.95536396 3 0.91461200 -0.11136800 -0.07324712 - 0.28755094 0.18912326 - -0.30022386 - 1.08641063 2 0.31546177 -0.02881727 - 0.06819409 - 0.72060608 1 -1.52951361 -# -K GTH-PADE-q9 - 3 6 - 0.40000000 2 -4.98934751 -0.75604821 - 2 - 0.29482550 2 11.23870466 -2.73733893 - 7.06777871 - 0.32235865 2 5.25670239 -0.39677748 - 0.93894690 -# -Ca GTH-PADE-q10 - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Ca GTH-PADE-q2 - 2 - 0.80000000 0 - 3 - 0.66973721 3 1.64501442 -0.59004546 0.07221571 - 1.52349082 -0.18646017 - 0.29599634 - 0.94647402 2 0.58547894 -0.05338365 - 0.12632878 - 0.52654998 1 -3.03232095 -# -Sc GTH-PADE-q11 - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Sc GTH-PADE-q3 - 2 0 1 - 0.75000000 0 - 3 - 0.59707941 3 1.83576833 -0.67169514 0.34607449 - 1.73430939 -0.89356049 - 1.41848330 - 0.84799438 2 0.78412669 -0.10426371 - 0.24673297 - 0.45465318 1 -3.85924078 -# -Ti GTH-PADE-q12 - 4 6 2 - 0.38000000 2 7.54878947 -0.58837666 - 3 - 0.33423466 2 6.92573970 1.21689330 - -3.14200499 - 0.24241582 2 5.07908650 2.65559321 - -6.28428053 - 0.24294750 1 -9.12589591 -# -Ti GTH-PADE-q4 - 2 0 2 - 0.72000000 0 - 3 - 0.52841076 3 1.86661330 -0.55779994 0.89250253 - 1.44023325 -2.30443161 - 3.65817177 - 0.79114554 2 0.96791577 -0.11016023 - 0.26068669 - 0.40871178 1 -4.82645635 -# -V GTH-PADE-q13 - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -V GTH-PADE-q5 - 2 0 3 - 0.69000000 0 - 3 - 0.51470421 3 2.20866978 -0.73461318 0.75055919 - 1.89676307 -1.93793550 - 3.07637723 - 0.74350381 2 1.11575121 -0.12113126 - 0.28664887 - 0.37488959 1 -5.84163317 -# -Cr GTH-PADE-q14 - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252229 - -4.13769475 - 0.24108963 2 3.16158758 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Cr GTH-PADE-q6 - 1 0 5 - 0.66000000 0 - 3 - 0.49857767 3 2.40075556 -0.80261251 0.72025801 - 2.07233658 -1.85969818 - 2.95217934 - 0.71976824 2 1.14555658 -0.11757619 - 0.27823604 - 0.35434060 1 -6.61587832 -# -Mn GTH-PADE-q15 - 4 6 5 - 0.36500000 2 6.74868332 -0.57656900 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Mn GTH-PADE-q7 - 2 0 5 - 0.64000000 0 - 3 - 0.48124608 3 2.79903057 -0.96286281 0.62594958 - 2.48610107 -1.61619487 - 2.56562982 - 0.66930432 2 1.36877564 -0.13385695 - 0.31676337 - 0.32776314 1 -7.99541785 -# -Fe GTH-PADE-q16 - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768563 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Fe GTH-PADE-q8 - 2 0 6 - 0.61000000 0 - 3 - 0.45448201 3 3.01664046 -1.00040646 0.79478164 - 2.58303836 -2.05211737 - 3.25763534 - 0.63890282 2 1.49964199 -0.13812935 - 0.32687369 - 0.30873177 1 -9.14535371 -# -Co GTH-PADE-q17 - 4 6 7 - 0.35500000 2 3.41839094 0.48207819 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043557 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Co GTH-PADE-q9 - 2 0 7 - 0.58000000 0 - 3 - 0.44045735 3 3.33497825 -1.11276628 0.75413363 - 2.87315017 -1.94716465 - 3.09102805 - 0.61004847 2 1.63400481 -0.15047260 - 0.35608316 - 0.29166058 1 -10.35880017 -# -Ni GTH-PADE-q10 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Ni GTH-PADE-q18 - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892931 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Cu GTH-PADE-q1 - 1 - 0.58000000 0 - 3 - 0.84328288 3 0.97578662 0.31838619 -0.03250652 - -0.82206962 0.08393146 - -0.13323707 - 1.08954266 2 0.02457986 0.10522210 - -0.24900093 - 1.29160225 1 -0.06529208 -# -Cu GTH-PADE-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42373431 3 3.88805001 -1.26901549 0.55872509 - 3.27658391 -1.44262198 - 2.29009139 - 0.57217697 2 1.75127242 -0.15844220 - 0.37494269 - 0.26614275 1 -12.67695749 -# -Zn GTH-PADE-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.40086620 3 4.27870973 -1.40486350 0.69522313 - 3.62734196 -1.79505840 - 2.84956686 - 0.53961806 2 2.02388400 -0.18244417 - 0.43174171 - 0.25215059 1 -14.33836841 -# -Zn GTH-PADE-q2 - 2 - 0.57000000 0 - 3 - 0.64071219 3 2.08855724 0.08453570 -0.22965773 - -0.21827024 0.59297371 - -0.94131659 - 0.96760483 2 0.16354600 0.09596150 - -0.22708635 - 1.33035200 1 0.01048578 -# -Zn GTH-PADE-q20 - 4 6 10 - 0.34000000 2 -0.62164886 1.27422289 - 3 - 0.23892824 2 0.30844368 12.35877752 - -15.95511318 - 0.23960139 2 -9.43744220 8.39596370 - -9.93423822 - 0.20656246 1 -14.03217427 -# -Ga GTH-PADE-q13 - 3 0 10 - 0.49000000 0 - 3 - 0.38471302 3 4.83177912 -1.64143552 0.69123928 - 4.23816829 -1.78477215 - 2.83323796 - 0.58613014 2 1.94052725 0.12666261 - -0.29973843 - 0.24080302 1 -15.79567538 -# -Ga GTH-PADE-q3 - 2 1 - 0.56000000 0 - 3 - 0.61079074 3 2.36932516 0.09644314 -0.13462450 - -0.24901512 0.34759896 - -0.55179624 - 0.70459583 2 0.74630529 0.21683799 - -0.51313234 - 0.98257967 1 0.07543656 -# -Ge GTH-PADE-q4 - 2 2 - 0.54000000 0 - 3 - 0.49374254 3 3.82689099 -0.42611775 -0.32795553 - 1.10023129 0.84677753 - -1.34421765 - 0.60106438 2 1.36251781 0.26511216 - -0.62736987 - 0.78836851 1 0.19120485 -# -As GTH-PADE-q5 - 2 3 - 0.52000000 0 - 3 - 0.45640025 3 4.56076106 -0.65545935 -0.33517391 - 1.69238876 0.86541531 - -1.37380421 - 0.55056168 2 1.81224664 0.27329186 - -0.64672658 - 0.68528272 1 0.31237276 -# -Se GTH-PADE-q6 - 2 4 - 0.51000000 0 - 3 - 0.43253108 3 5.14513084 -0.79473967 -0.33405137 - 2.05200900 0.86251693 - -1.36920317 - 0.47247252 2 2.85880607 0.24960384 - -0.59067050 - 0.61342013 1 0.43482888 -# -Br GTH-PADE-q7 - 2 5 - 0.50000000 0 - 3 - 0.42820734 3 5.39883713 -0.70499608 -0.32301656 - 1.82029205 0.83402517 - -1.32397392 - 0.45532308 2 3.10882269 0.26715405 - -0.63220188 - 0.55784727 1 0.55590294 -# -Kr GTH-PADE-q8 - 2 6 - 0.50000000 0 - 3 - 0.41075893 3 5.91119429 -0.76196004 -0.35573234 - 1.96737236 0.91849694 - -1.45806869 - 0.43025641 2 3.52435692 0.29208431 - -0.69119763 - 0.51712005 1 0.62922850 -# -Rb GTH-PADE-q1 - 1 - 1.09620685 2 0.84733274 -0.74812032 - 3 - 0.95569909 3 0.88746022 -0.34976454 -0.00164684 - 0.90308815 0.00425212 - -0.00675003 - 1.15668058 2 0.46173448 -0.14203355 - 0.33611273 - 0.66432256 1 -1.36293829 -# -Rb GTH-PADE-q9 - 3 6 - 0.49000000 2 4.50415106 -0.74101810 - 3 - 0.28230077 2 9.53632920 -3.67415744 - 9.48663373 - 0.30188614 2 2.20959243 -2.31371511 - 5.47524928 - 0.51489528 1 0.44937574 -# -Sr GTH-PADE-q10 - 4 6 - 0.48000000 2 5.57145509 -1.07996304 - 3 - 0.27544056 2 9.99513531 -3.61608019 - 9.33667892 - 0.30224313 2 3.16912572 -1.71111259 - 4.04923144 - 0.50204544 1 0.43872821 -# -Sr GTH-PADE-q2 - 2 - 1.01000000 2 0.68474888 -0.06212465 - 3 - 0.83756431 3 1.20039504 -0.35889978 -0.07706135 - 0.92667525 0.19897155 - -0.31585755 - 1.17417825 2 0.43998339 -0.00771915 - 0.01826685 - 0.74317548 1 -1.38699026 -# -Y GTH-PADE-q11 - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967898 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Y GTH-PADE-q3 - 2 0 1 - 0.90000000 1 -0.34389132 - 3 - 0.78245699 3 1.52065466 -0.57489340 -0.04611453 - 1.48436836 0.11906721 - -0.18901334 - 1.00807397 2 0.79309422 -0.05899974 - 0.13961886 - 0.65385059 2 -1.25692979 0.03323415 - -0.07536797 -# -Zr GTH-PADE-q12 - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411720 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902044 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Zr GTH-PADE-q4 - 2 0 2 - 0.75000000 1 -0.78261098 - 3 - 0.64999821 3 1.73987747 -0.92494916 0.29407499 - 2.38820846 -0.75929835 - 1.20534876 - 0.87440769 2 1.01829381 -0.22321509 - 0.52822332 - 0.63066761 2 -1.17391058 -0.09356197 - 0.21217861 -# -Nb GTH-PADE-q13 - 3 6 4 - 0.46000000 2 6.49406426 -1.83768021 - 3 - 0.24868531 2 12.40267367 -4.40226810 - 11.36660736 - 0.27339385 2 3.77628144 -2.07243755 - 4.90428236 - 0.46303255 2 0.41535030 -0.03813977 - 0.08649287 -# -Nb GTH-PADE-q5 - 1 0 4 - 0.72400000 1 4.02105754 - 3 - 0.69970828 2 1.53265135 -0.55316427 - 1.42826399 - 0.84667164 2 0.60967518 -0.25218878 - 0.59678758 - 0.51607226 2 -2.69682992 0.74741000 - -1.69496657 -# -Mo GTH-PADE-q14 - 3 6 5 - 0.45000000 2 6.28568221 -2.23304572 - 3 - 0.25315413 2 12.32297742 -3.96895187 - 10.24778966 - 0.27580605 2 4.24039118 -1.98494381 - 4.69723438 - 0.58239730 2 0.40037465 0.13423957 - -0.30442674 -# -Mo GTH-PADE-q6 - 1 0 5 - 0.69900000 1 7.99586821 - 3 - 0.67812595 2 1.28960728 -0.38656751 - 0.99811301 - 0.80077140 2 0.30141227 -0.31338933 - 0.74161451 - 0.45338393 2 -2.80970771 3.00775463 - -6.82094635 -# -Tc GTH-PADE-q15 - 3 6 6 - 0.43000001 2 14.91001129 1.04638147 - 3 - 0.36972111 2 3.91740844 2.04044213 - -5.26839892 - 0.35777235 2 -0.27000007 1.57949660 - -3.73777116 - 0.51048733 2 -1.58670910 -0.49930056 - 1.13230724 -# -Tc GTH-PADE-q7 - 1 0 6 - 0.67300000 1 13.31538067 - 3 - 0.67761188 2 0.81921767 -0.13495785 - 0.34845968 - 0.78427538 2 0.02867266 -0.27820911 - 0.65836292 - 0.51988975 2 -5.98422427 -0.31829379 - 0.72182246 -# -Ru GTH-PADE-q16 - 3 6 7 - 0.43000000 2 13.58257130 0.59622675 - 3 - 0.36408374 2 4.48063220 2.04055059 - -5.26867898 - 0.36405317 2 -0.32037214 1.29296495 - -3.05971352 - 0.49585036 2 -1.59787017 -0.51393501 - 1.16549505 -# -Ru GTH-PADE-q8 - 1 0 7 - 0.64721429 1 8.68772333 - 3 - 0.62565612 2 1.63786602 -0.51484914 - 1.32933477 - 0.74642487 2 0.63901157 -0.27483407 - 0.65037612 - 0.44035802 2 -4.88336495 1.35098513 - -3.06374629 -# -Rh GTH-PADE-q17 - 3 6 8 - 0.42000000 2 15.22501231 0.41591144 - 3 - 0.35005185 2 4.71529244 2.24847003 - -5.80552464 - 0.35025339 2 -0.50469386 1.42536937 - -3.37303956 - 0.49694980 2 -1.68559431 -0.61192128 - 1.38770701 -# -Rh GTH-PADE-q9 - 1 0 8 - 0.62142857 1 5.39796233 - 3 - 0.59807882 2 2.24211131 -0.83330982 - 2.15159669 - 0.70958567 2 1.15527830 -0.29785195 - 0.70484635 - 0.36920687 2 -1.05305819 4.81701344 - -10.92395969 -# -Pd GTH-PADE-q10 - 0 0 10 - 0.59600000 1 5.20966476 - 3 - 0.58220422 2 2.41107608 -0.89811394 - 2.31892024 - 0.68878713 2 1.22725330 -0.32032214 - 0.75802053 - 0.44283523 2 -4.37713124 -0.18223540 - 0.41327105 -# -Pd GTH-PADE-q18 - 2 6 10 - 0.41000000 2 7.74080288 -3.49552344 - 3 - 0.22665064 2 15.68903474 -5.05860804 - 13.06126979 - 0.26538109 2 6.38482203 -1.11592132 - 2.64075183 - 0.46990217 2 0.62474589 0.10712927 - -0.24294634 -# -Ag GTH-PADE-q1 - 1 - 0.65000000 1 -2.37606096 - 3 - 1.01270456 3 0.89793134 0.28982424 0.00726736 - -0.74832297 -0.01876424 - 0.02978730 - 1.23584202 2 0.13008068 0.11726324 - -0.27749548 - 1.01615913 1 -0.03884235 -# -Ag GTH-PADE-q11 - 1 0 10 - 0.57000000 1 1.01705324 - 3 - 0.49890039 3 2.99028401 -1.51526425 0.53817162 - 3.91239548 -1.38955314 - 2.20584723 - 0.63000853 2 1.81396786 -0.55123072 - 1.30444997 - 0.38765955 2 -3.42007573 0.44975502 - -1.01994852 -# -Cd GTH-PADE-q12 - 2 0 10 - 0.55000000 1 2.38271306 - 3 - 0.49150479 3 3.20793247 -1.60378823 0.38651363 - 4.14096341 -0.99797391 - 1.58423446 - 0.59856481 2 1.94014994 -0.64058146 - 1.51589242 - 0.37787436 2 -4.19007193 0.33960669 - -0.77015558 -# -Cd GTH-PADE-q2 - 2 - 0.62500000 1 -1.79683799 - 3 - 0.82846467 3 1.48529241 0.16450606 -0.09953846 - -0.42475283 0.25700719 - -0.40798627 - 0.97287254 2 0.46920843 0.18936149 - -0.44811107 - 1.24094900 1 0.06541164 -# -In GTH-PADE-q13 - 2 1 10 - 0.53000000 1 2.39540385 - 3 - 0.47408054 3 3.55441064 -1.84126870 0.38183068 - 4.75413535 -0.98588258 - 1.56504008 - 0.55981945 2 2.22366425 -0.86006177 - 2.03527762 - 0.36048751 2 -4.56641372 0.34120718 - -0.77378515 -# -In GTH-PADE-q3 - 2 1 - 0.61000000 1 2.86577676 - 3 - 0.77060197 3 1.25619360 0.15385620 -0.06790534 - -0.39725499 0.17533083 - -0.27832906 - 0.85813160 2 0.49445864 0.16091263 - -0.38078878 - 1.08869090 1 0.12920778 -# -Sn GTH-PADE-q4 - 2 2 - 0.60500000 1 4.61091234 - 3 - 0.66354369 3 1.64879146 0.05498623 -0.14066273 - -0.14197384 0.36318961 - -0.57654563 - 0.74586492 2 0.76935544 0.18807652 - -0.44507028 - 0.94445897 1 0.22511508 -# -Sb GTH-PADE-q5 - 2 3 - 0.59000000 1 6.68022783 - 3 - 0.59768356 3 1.95147672 -0.01453812 -0.19191821 - 0.03753727 0.49553069 - -0.78663058 - 0.67212204 2 0.97031285 0.19722998 - -0.46673132 - 0.85655729 1 0.30010262 -# -Te GTH-PADE-q6 - 2 4 - 0.57500000 1 9.38708481 - 3 - 0.55645602 3 2.04689031 0.01136047 -0.21497109 - -0.02933260 0.55505297 - -0.88111927 - 0.61526187 2 1.03347754 0.20333245 - -0.48117240 - 0.80510072 1 0.31741073 -# -I GTH-PADE-q7 - 2 5 - 0.56000000 1 14.66182521 - 3 - 0.55283008 3 1.33805374 0.32333643 -0.11404312 - -0.83485108 0.29445806 - -0.46743768 - 0.56225147 2 0.67449617 0.24415947 - -0.57778677 - 0.79432495 1 0.22434543 -# -Xe GTH-PADE-q8 - 2 6 - 0.56000000 1 12.73427972 - 3 - 0.50737118 3 2.23645069 0.15629453 -0.27630330 - -0.40355073 0.71341207 - -1.13250655 - 0.54102371 2 1.13004299 0.31810090 - -0.75276413 - 0.72982111 1 0.28013078 -# -Cs GTH-PADE-q1 - 1 - 1.20000000 0 - 3 - 1.22473727 3 0.61152657 -0.09288578 -0.07173455 - 0.23983004 0.18521782 - -0.29402418 - 1.28047759 2 0.24489277 -0.09604275 - 0.22727863 - 1.10752212 1 -0.54216260 -# -Cs GTH-PADE-q9 - 3 6 - 0.54000000 2 35.23443810 -3.31807009 - 4 - 0.45682103 2 -0.28237849 1.07705949 - -2.78095565 - 0.36246700 2 -2.69673321 0.96809883 - -2.29093996 - 0.76146205 1 0.18375440 - 0.33350703 1 -17.94825944 -# -Ba GTH-PADE-q10 - 4 6 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672903 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 - 2 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716819 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -La GTH-PADE-q11 - 4 6 1 - 0.53500000 2 19.90930823 -1.47483023 - 4 - 0.55177542 2 1.29327192 0.43447877 - -1.12181937 - 0.47630806 3 1.17252682 0.35023609 0.00887640 - -0.82880986 -0.02100539 - 0.02985728 - 0.62667220 1 0.32837704 - 0.29931017 1 -18.26943896 -# -Ce GTH-PADE-q12 - 4 6 0 2 - 0.53500000 2 18.84746984 -0.76563607 - 4 - 0.52179048 2 1.32161643 0.65857911 - -1.70044394 - 0.47032440 2 0.97264078 0.61330161 - -1.45133651 - 0.70359268 1 0.07424079 - 0.30671668 1 -17.21478997 -# -Pr GTH-PADE-q13 - 4 6 0 3 - 0.53208333 2 18.42473909 -0.65766893 - 4 - 0.52684996 2 1.01262106 0.66537143 - -1.71798165 - 0.45889736 2 1.11706004 0.78265878 - -1.85210872 - 0.74760989 1 0.01757109 - 0.30077296 1 -17.89711891 -# -Nd GTH-PADE-q14 - 4 6 0 4 - 0.52916670 2 17.81503043 -0.59479767 - 4 - 0.50299986 2 1.52910988 0.83413680 - -2.15373194 - 0.46701290 2 0.72155346 0.69619548 - -1.64749920 - 0.32528958 1 -0.54324017 - 0.29474281 1 -18.52022760 -# -Pm GTH-PADE-q15 - 4 6 0 5 - 0.52625000 2 18.25172292 -0.49210744 - 4 - 0.48987856 2 1.30897757 0.97124774 - -2.50775088 - 0.47226017 2 0.16051238 0.66146221 - -1.56530528 - 0.47370914 1 -0.42995241 - 0.29152652 1 -19.30505668 -# -Sm GTH-PADE-q16 - 4 6 0 6 - 0.52333337 2 17.20679172 -0.53280292 - 4 - 0.47967676 2 1.72363519 1.02996853 - -2.65936731 - 0.49059775 2 -0.08240311 0.46948681 - -1.11100858 - 0.47084026 1 -0.41063034 - 0.28404049 1 -19.98429201 -# -Eu GTH-PADE-q17 - 4 6 0 7 - 0.52041668 2 17.37351625 -0.64846778 - 4 - 0.46904261 2 1.76363790 1.12972280 - -2.91693172 - 0.44590722 2 0.51804594 0.90228057 - -2.13518555 - 0.49003840 1 -0.42611996 - 0.27840128 1 -20.94652763 -# -Gd GTH-PADE-q18 - 4 6 0 8 - 0.51750004 2 17.51255640 -0.71953420 - 4 - 0.46201372 2 1.55185591 1.18850339 - -3.06870256 - 0.45695327 2 -0.05834713 0.71741382 - -1.69771095 - 0.48236813 1 -0.56260077 - 0.27338980 1 -21.92349011 -# -Tb GTH-PADE-q19 - 4 6 0 9 - 0.51458335 2 17.60361623 -0.82808004 - 4 - 0.44869440 2 1.71848088 1.33046245 - -3.43523929 - 0.42422013 2 0.56239978 1.17553634 - -2.78182671 - 0.48280866 1 -0.62580219 - 0.26825995 1 -22.91169709 -# -Dy GTH-PADE-q20 - 4 6 0 10 - 0.51166666 2 16.99433138 -0.95529792 - 4 - 0.44059045 2 1.94031950 1.37870375 - -3.55979777 - 0.43464206 2 0.01431536 0.86469334 - -2.04623793 - 0.46722880 1 -0.66892417 - 0.26167045 1 -23.92235817 -# -Ho GTH-PADE-q21 - 4 6 0 11 - 0.50875002 2 16.78157003 -1.17351448 - 4 - 0.43221176 2 2.05279689 1.42314101 - -3.67453429 - 0.42013792 2 0.25329464 0.99529117 - -2.35528878 - 0.44713057 1 -0.74286267 - 0.25499226 1 -25.19721081 -# -Er GTH-PADE-q22 - 4 6 0 12 - 0.50583333 2 17.10529281 -1.43095318 - 4 - 0.41994801 2 2.14450257 1.54307528 - -3.98420323 - 0.41445530 2 0.05408736 0.96959341 - -2.29447680 - 0.41838497 1 -0.99900632 - 0.24912591 1 -26.69680936 -# -Tm GTH-PADE-q23 - 4 6 0 13 - 0.50291669 2 17.24729254 -1.62769708 - 4 - 0.41337286 2 1.94719583 1.59627195 - -4.12155644 - 0.40992301 2 -0.09449281 0.93984837 - -2.22408718 - 0.39287009 1 -1.35330770 - 0.24391696 1 -28.10415875 -# -Yb GTH-PADE-q24 - 4 6 0 14 - 0.50000000 2 17.35714421 -1.77391642 - 4 - 0.40230918 2 2.12077095 1.86019003 - -4.80298999 - 0.41435774 2 -0.92321216 0.70931244 - -1.67853959 - 0.44402468 1 -0.88996733 - 0.23829829 1 -29.93285367 -# -Lu GTH-PADE-q25 - 4 6 1 14 - 0.49700000 2 17.03705292 -1.66161023 - 4 - 0.39120615 2 2.18467779 2.10393860 - -5.43234610 - 0.39389567 2 -0.71981878 1.15101512 - -2.72379890 - 0.43651827 1 -1.17324513 - 0.23262926 1 -31.85226177 -# -Hf GTH-PADE-q12 - 4 6 2 - 0.56000000 2 5.13480056 0.52919062 - 3 - 0.42281035 3 2.56444209 2.32910852 0.27075363 - -6.01373234 -0.69908286 - 1.10975964 - 0.47268130 2 -1.02527490 0.79129612 - -1.87254839 - 0.42638752 2 1.45936326 2.32948018 - -5.28276448 -# -Ta GTH-PADE-q13 - 4 6 3 - 0.55000000 2 4.54623627 0.77942234 - 3 - 0.42185350 3 2.70813558 2.24282880 0.23120613 - -5.79095906 -0.59697167 - 0.94766314 - 0.46134516 2 -0.72485277 0.93609767 - -2.21521141 - 0.41099434 2 1.34849472 2.37542018 - -5.38694662 -# -Ta GTH-PADE-q5 - 2 0 3 - 0.74400000 1 3.62311645 - 3 - 0.58180113 2 2.00533833 -1.17236605 - 3.02703613 - 0.77064628 2 0.51856664 -0.50091380 - 1.18537841 - 0.53436996 2 -2.20220040 0.73493457 - -1.66667495 -# -W GTH-PADE-q14 - 4 6 4 - 0.54000000 2 4.80025094 0.90154434 - 3 - 0.41856963 3 2.69220433 2.33255747 0.29723855 - -6.02263750 -0.76746663 - 1.21831550 - 0.44955492 2 -0.70208426 1.03602407 - -2.45168043 - 0.39960167 2 1.17743639 2.44891670 - -5.55362106 -# -W GTH-PADE-q6 - 2 0 4 - 0.71900000 1 4.05844991 - 3 - 0.58246289 2 2.16116556 -1.06177835 - 2.74149991 - 0.74230741 2 0.60097339 -0.54932611 - 1.29994284 - 0.53495887 2 -2.51706347 0.34797654 - -0.78913661 -# -Re GTH-PADE-q15 - 4 6 5 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Re GTH-PADE-q7 - 2 0 5 - 0.69300000 1 8.18081618 - 3 - 0.50981621 2 2.26937936 -1.36659354 - 3.52852934 - 0.74583906 2 0.49669329 -0.39123421 - 0.92582911 - 0.50095420 2 -3.68962967 0.83544051 - -1.89460099 -# -Os GTH-PADE-q16 - 4 6 6 - 0.52000000 2 5.61307299 0.92195476 - 3 - 0.41057830 3 2.78575826 2.59185074 0.54822025 - -6.69212983 -1.41549860 - 2.24703437 - 0.42239546 2 -0.59000550 1.27547446 - -3.01832347 - 0.38025200 2 0.88013282 2.52796761 - -5.73289168 -# -Os GTH-PADE-q8 - 2 0 6 - 0.66700000 1 9.44045936 - 3 - 0.51030708 2 2.40236688 -1.17998407 - 3.04670577 - 0.71755329 2 0.49952321 -0.44509384 - 1.05328427 - 0.48758605 2 -4.14203471 0.73468110 - -1.66610013 -# -Ir GTH-PADE-q17 - 4 6 7 - 0.51000000 2 4.90450946 1.31378645 - 3 - 0.40446887 3 3.24327835 2.83328456 0.72142882 - -7.31550927 -1.86272120 - 2.95697824 - 0.41142571 2 -0.38057445 1.48088044 - -3.50440273 - 0.37642813 2 0.75431547 2.59088743 - -5.87558042 -# -Ir GTH-PADE-q9 - 2 0 7 - 0.64100000 1 10.72001591 - 3 - 0.50996044 2 2.44599887 -1.08871009 - 2.81103736 - 0.68497052 2 0.46179182 -0.55134721 - 1.30472564 - 0.47174528 2 -4.54548411 0.72115617 - -1.63542847 -# -Pt GTH-PADE-q10 - 1 0 9 - 0.61600000 1 11.02741707 - 3 - 0.52013211 2 2.44743006 -1.02260695 - 2.64035978 - 0.65897566 2 0.40845297 -0.69628711 - 1.64771604 - 0.45124318 2 -4.55229454 0.92706936 - -2.10239568 -# -Pt GTH-PADE-q18 - 3 6 9 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -Au GTH-PADE-q1 - 1 - 0.65000000 2 -1.96371223 -1.69812291 - 2 - 0.91930757 3 1.53959915 0.18155717 -0.19323771 - -0.46877861 0.49893761 - -0.79203890 - 1.14035080 3 0.47122943 0.21024830 -0.06235977 - -0.49753827 0.14757016 - -0.20975780 -# -Au GTH-PADE-q11 - 1 0 10 - 0.59000000 1 11.60442790 - 3 - 0.52117975 2 2.53861359 -1.04613664 - 2.70111320 - 0.63061306 2 0.39485270 -0.86959213 - 2.05783056 - 0.44070643 2 -4.71906966 0.72777081 - -1.65042907 -# -Hg GTH-PADE-q12 - 2 0 10 - 0.57000000 1 2.13457183 - 3 - 0.52180188 2 3.29392021 -1.80519780 - 4.66100069 - 0.62164790 2 2.10096040 -0.71415047 - 1.68998846 - 0.40189401 2 -1.66988578 1.09060737 - -2.47326503 -# -Hg GTH-PADE-q2 - 2 - 0.64000000 1 -3.29632880 - 3 - 0.81210780 3 1.76504143 0.18053035 -0.19516558 - -0.46612737 0.50391537 - -0.79994085 - 1.05371378 2 0.47405588 0.22473320 - -0.53181582 - 1.10000000 1 0.12063831 -# -Tl GTH-PADE-q13 - 2 1 10 - 0.55000000 1 7.30188582 - 3 - 0.50242266 2 3.32656022 -1.68141322 - 4.34139027 - 0.57201594 2 1.27280729 -1.26443781 - 2.99220598 - 0.39318504 2 -3.20065227 1.32653373 - -3.00829573 -# -Tl GTH-PADE-q3 - 2 1 - 0.63000000 1 -1.23584552 - 3 - 0.75400547 3 1.87576571 0.11761462 -0.19062668 - -0.30367964 0.49219597 - -0.78133689 - 0.90374170 2 0.75966830 0.24793467 - -0.58672051 - 1.06351212 1 0.24761396 -# -Pb GTH-PADE-q4 - 2 2 - 0.61750000 1 0.75314257 - 3 - 0.70525860 3 1.97992741 0.06388872 -0.19665860 - -0.16495996 0.50777033 - -0.80606040 - 0.84664105 2 0.86442030 0.22860106 - -0.54096885 - 0.97193857 1 0.37496708 -# -Bi GTH-PADE-q5 - 2 3 - 0.60500000 1 6.67943714 - 3 - 0.67885795 3 1.37763378 0.19895396 -0.11491910 - -0.51369691 0.29671983 - -0.47102814 - 0.79867267 2 0.65557809 0.17026993 - -0.40293219 - 0.93468255 1 0.37847579 -# -Po GTH-PADE-q6 - 2 4 - 0.59250000 1 10.41173070 - 3 - 0.64794961 3 1.14420296 0.28499406 -0.08280174 - -0.73585149 0.21379318 - -0.33938616 - 0.74894708 2 0.59456184 0.14942108 - -0.35359482 - 0.88046840 1 0.43323228 -# -At GTH-PADE-q7 - 2 5 - 0.58000000 1 13.52041116 - 3 - 0.62782694 3 0.94555652 0.37409257 -0.04645981 - -0.96590285 0.11995872 - -0.19042856 - 0.70982320 2 0.52707805 0.13472635 - -0.31882073 - 0.83836499 1 0.46894787 -# -Rn GTH-PADE-q8 - 2 6 - 0.57000000 1 14.62918461 - 3 - 0.61518195 3 0.98183224 0.40238854 -0.02938821 - -1.03896274 0.07588004 - -0.12045583 - 0.67669721 2 0.61227859 0.14541822 - -0.34412231 - 0.78833715 1 0.55774596 -# -################################################################################ -# -# PBE functional -# -################################################################################ -# -H GTH-PBE-q1 - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 -# -He GTH-PBE-q2 - 2 - 0.20000000 2 -9.12214383 1.70270770 - 0 -# -Li GTH-PBE-q3 - 3 - 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 -# -Be GTH-PBE-q4 - 4 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 -# -B GTH-PBE-q3 - 2 1 - 0.41899146 2 -5.85946171 0.90375643 - 2 - 0.37132046 1 6.29728018 - 0.36456309 0 -# -C GTH-PBE-q4 - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 2 - 0.30257575 1 9.62248665 - 0.29150694 0 -# -N GTH-PBE-q5 - 2 3 - 0.28379052 2 -12.41522559 1.86809592 - 2 - 0.25540500 1 13.63026257 - 0.24549453 0 -# -O GTH-PBE-q6 - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 -# -F GTH-PBE-q7 - 2 5 - 0.21492959 2 -21.57302836 3.19977615 - 2 - 0.19468402 1 23.74354045 - 0.18615608 0 -# -Ne GTH-PBE-q8 - 2 6 - 0.19000000 2 -27.12015973 4.36044962 - 2 - 0.17605938 2 28.17737082 0.83365601 - -1.07624528 - 0.19547452 1 -0.23629360 -# -Na GTH-PBE-q9 - 3 6 - 0.23652322 2 0.29510499 -0.91388488 - 2 - 0.14356046 1 34.60149228 - 0.12993224 1 -14.27746168 -# -Mg GTH-PBE-q10 - 4 6 - 0.19275787 2 -20.57539077 3.04016732 - 2 - 0.14140682 1 41.04729209 - 0.10293187 1 -9.98562566 -# -Mg GTH-PBE-q2 - 2 - 0.57696017 1 -2.69040744 - 2 - 0.59392350 2 3.50321099 -0.71677167 - 0.92534825 - 0.70715728 1 0.83115848 -# -Al GTH-PBE-q3 - 2 1 - 0.45000000 1 -7.55476126 - 2 - 0.48743529 2 6.95993832 -1.88883584 - 2.43847659 - 0.56218949 1 1.86529857 -# -Si GTH-PBE-q4 - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 -# -P GTH-PBE-q5 - 2 3 - 0.43000000 1 -5.87594327 - 2 - 0.39637742 2 11.00886207 -3.47035607 - 4.48021042 - 0.44829838 1 3.05606416 -# -S GTH-PBE-q6 - 2 4 - 0.42000000 1 -5.98626038 - 2 - 0.36482035 2 13.14354448 -4.24183045 - 5.47617957 - 0.40948048 1 3.70089057 -# -Cl GTH-PBE-q7 - 2 5 - 0.41000000 1 -6.39208181 - 2 - 0.33953864 2 15.21898983 -4.93452321 - 6.37044208 - 0.37847416 1 4.33877527 -# -Ar GTH-PBE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31881468 2 17.25203807 -5.58548836 - 7.21083447 - 0.35337019 1 4.97421551 -# -Ca GTH-PBE-q10 - 4 6 - 0.39000000 2 -4.16707222 -1.58379781 - 3 - 0.28935572 2 20.53187635 -7.12978578 - 9.20451387 - 0.32788206 2 5.80560513 -0.42875336 - 0.50730782 - 0.67961713 1 0.05806826 -# -Ti GTH-PBE-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -Zr GTH-PBE-q12 - 4 6 2 - 0.47000000 2 7.79605677 -1.89321030 - 3 - 0.25982885 2 23.38087417 -8.57193933 - 11.06632609 - 0.28896899 2 8.59276581 -5.37735808 - 6.36257589 - 0.58124504 2 0.02781064 0.27686186 - -0.31393184 -# -################################################################################ -# -# OLYP functional -# -################################################################################ -# -H GTH-OLYP-q1 - 1 - 0.20000000 2 -4.16025705 0.71696182 - 0 -# -O GTH-OLYP-q6 - 2 4 - 0.24340006 2 -16.34721549 2.41772603 - 2 - 0.22079018 1 18.31443918 - 0.22008988 0 -# diff --git a/tests/QMMM/QS/regtest-4/acn-conn-1.inp b/tests/QMMM/QS/regtest-4/acn-conn-1.inp index 6a2ac81fe7..63e75c7d14 100644 --- a/tests/QMMM/QS/regtest-4/acn-conn-1.inp +++ b/tests/QMMM/QS/regtest-4/acn-conn-1.inp @@ -1,12 +1,12 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS CHARGE 0 MULTIPLICITY 1 - POTENTIAL_FILE_NAME POTENTIAL - RESTART_FILE_NAME RESTART + POTENTIAL_FILE_NAME ../POTENTIAL + RESTART_FILE_NAME ../RESTART &MGRID CUTOFF 5 COMMENSURATE @@ -28,7 +28,7 @@ &END DFT &MM &FORCEFIELD - PARMFILE acn.pot + PARMFILE ../sample_pot/acn.pot PARMTYPE CHM &END FORCEFIELD &POISSON @@ -41,6 +41,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL UNITS ANGSTROM ABC 15.0 15.0 15.0 @@ -152,7 +153,7 @@ &END DUMP_TOP MOL_CHECK - COORD_FILE solvated_system2.pdb + COORD_FILE ../sample_pdb/solvated_system2.pdb COORD pdb &END TOPOLOGY &KIND H diff --git a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp index a01beed27c..35608d06fc 100644 --- a/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp +++ b/tests/QMMM/QS/regtest-4/acn-qmmm-re.inp @@ -1,10 +1,10 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS CHARGE -1 MULTIPLICITY 1 - POTENTIAL_FILE_NAME POTENTIAL + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID CUTOFF 200 COMMENSURATE @@ -33,7 +33,7 @@ &END DFT &MM &FORCEFIELD - PARMFILE acn.pot + PARMFILE ../sample_pot/acn.pot PARMTYPE CHM &END FORCEFIELD &POISSON @@ -46,6 +46,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL UNITS ANGSTROM ABC 5.0 5.0 5.0 @@ -93,7 +94,7 @@ CONNECTIVITY GENERATE DUMP_TOP MOL_CHECK - COORD_FILE solvated_system.pdb + COORD_FILE ../sample_pdb/solvated_system.pdb COORD pdb &END TOPOLOGY &KIND Cl diff --git a/tests/QMMM/QS/regtest-4/butane.pdb b/tests/QMMM/QS/regtest-4/butane.pdb deleted file mode 100644 index 84e32e714b..0000000000 --- a/tests/QMMM/QS/regtest-4/butane.pdb +++ /dev/null @@ -1,15 +0,0 @@ -REMARK IDENTICAL COORDS used for PINY test -ATOM 1 CTL3 BUT A 1 0.496 -3.633 0.319 0.00 -0.27 BUT C -ATOM 2 HAL3 BUT A 1 1.524 -3.902 0.396 0.00 0.09 BUT H -ATOM 3 HAL3 BUT A 1 0.052 -3.962 -0.551 0.00 0.09 BUT H -ATOM 4 HAL3 BUT A 1 -0.071 -4.118 1.011 0.00 0.09 BUT H -ATOM 5 CTL2 BUT A 1 0.338 -2.099 0.495 0.00 -0.18 BUT C -ATOM 6 HAL2 BUT A 1 -0.556 -1.833 1.098 0.00 0.09 BUT H -ATOM 7 HAL2 BUT A 1 0.318 -1.614 -0.429 0.00 0.09 BUT H -ATOM 8 CTL2 BUT A 1 1.495 -1.584 1.361 0.00 -0.18 BUT C -ATOM 9 HAL2 BUT A 1 2.155 -2.316 1.673 0.00 0.09 BUT H -ATOM 10 HAL2 BUT A 1 0.976 -1.074 2.180 0.00 0.09 BUT H -ATOM 11 CTL3 BUT A 1 2.291 -0.530 0.620 0.00 -0.27 BUT C -ATOM 12 HAL3 BUT A 1 3.321 -0.690 0.771 0.00 0.09 BUT H -ATOM 13 HAL3 BUT A 1 1.996 0.440 0.940 0.00 0.09 BUT H -ATOM 14 HAL3 BUT A 1 2.068 -0.644 -0.402 0.00 0.09 BUT H diff --git a/tests/QMMM/QS/regtest-4/butane.pot b/tests/QMMM/QS/regtest-4/butane.pot deleted file mode 100644 index afdfc6aaf0..0000000000 --- a/tests/QMMM/QS/regtest-4/butane.pot +++ /dev/null @@ -1,44 +0,0 @@ - -BONDS -CTL2 HAL2 309.00 1.111 ! alkanes, 4/98 -CTL3 HAL3 322.00 1.111 ! alkanes, 4/98 -CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 -CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 - -ANGLES -HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98 -CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92 -CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92 -HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98 -HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 - -DIHEDRALS -CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell - -IMPROPER - -NONBONDED -HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98 -HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 -CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. -CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. - -HBOND CUTHB 0.5 - -END diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp index 57f8f527c6..f11986867c 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE 0 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME FAKE_POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE CUTOFF 25 @@ -59,6 +59,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp index 372278cbd7..1688182bce 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_anal.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE 0 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME FAKE_POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE CUTOFF 25 @@ -59,6 +59,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp index dc5416b164..7ac997f925 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_none.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE 0 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME FAKE_POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE CUTOFF 25 @@ -59,6 +59,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp index c499635c7c..4a93c195a0 100644 --- a/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp +++ b/tests/QMMM/QS/regtest-4/crys_per_qmmm_spln.inp @@ -3,8 +3,8 @@ METHOD QMMM &DFT CHARGE 0 - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME FAKE_POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../FAKE_POTENTIAL &MGRID COMMENSURATE CUTOFF 25 @@ -59,6 +59,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 17.320500 17.320500 17.320500 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-4/sio2.psf b/tests/QMMM/QS/regtest-4/sio2.psf deleted file mode 100644 index 0767383b1b..0000000000 --- a/tests/QMMM/QS/regtest-4/sio2.psf +++ /dev/null @@ -1,186 +0,0 @@ -PSF - - 1 !NTITLE - Conversion from AMBER PARMTOP :: - - 164 !NATOM - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 1 MOL1 1 SIL SI SI 2.40000 28.08550 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 6 MOL6 1 OZX OZ OZ -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 2 MOL2 1 OXX O O -1.20000 16.00000 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 3 MOL3 1 HX1 H1 H1 -0.47708 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 4 MOL4 1 HX2 H2 H2 -0.48520 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - 5 MOL5 1 HX3 H3 H3 0.48151 1.00800 0 - - 0 !NBOND - - 0 !NTHETA - - 0 !NPHI - - 0 !NIMPHI - - 0 !NDON - - 0 !NACC - - 0 !NNB - - 0 !NGRP diff --git a/tests/QMMM/QS/regtest-gapw/BASIS_SET b/tests/QMMM/QS/regtest-gapw/BASIS_SET deleted file mode 100644 index 77e30dfa42..0000000000 --- a/tests/QMMM/QS/regtest-gapw/BASIS_SET +++ /dev/null @@ -1,3992 +0,0 @@ -# these basis sets are only intended for testing and finding bugs, they do *not* make any sense for other calculations - -# -H DZ-ANO - 2 - 1 0 0 8 3 - 188.6144500000 0.0009639000 -0.0013119000 0.0024224000 - 28.2765960000 0.0074920000 -0.0103451000 0.0203382000 - 6.4248300000 0.0375954000 -0.0504953000 0.0896394000 - 1.8150410000 0.1433950000 -0.2073855000 0.4422907000 - 0.5910630000 0.3486363000 -0.4350885000 0.5757144000 - 0.2121490000 0.4382974000 -0.0247297000 -0.9802890000 - 0.0798910000 0.1651066000 0.3225260000 -0.6721538000 - 0.0279620000 0.0210229000 0.7072754000 1.1417685000 - 2 1 1 4 2 - 2.3050000000 0.1127902000 -0.2108688000 - 0.8067500000 0.4185075000 -0.5943796000 - 0.2823620000 0.4700077000 0.0896889000 - 0.0988270000 0.1826260000 0.8611634000 -# -O DZ-ANO - 3 - 1 0 0 14 4 - 105374.9500000000 0.0000459000 -0.0000105000 0.0000090000 -0.0000109000 - 15679.2400000000 0.0003607000 -0.0000825000 0.0000705000 -0.0000822000 - 3534.5447000000 0.0019198000 -0.0004412000 0.0003757000 -0.0004675000 - 987.3651600000 0.0082067000 -0.0018864000 0.0016146000 -0.0018465000 - 315.9787500000 0.0297257000 -0.0069540000 0.0059340000 -0.0075585000 - 111.6542800000 0.0904558000 -0.0217208000 0.0187866000 -0.0210868000 - 42.6994510000 0.2174054000 -0.0568513000 0.0494683000 -0.0667511000 - 17.3955960000 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000 - 7.4383090000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000 - 3.2228620000 0.0967505000 -0.0333800000 0.0009367000 0.2097137000 - 1.2538770000 0.0025674000 0.3655068000 -0.8224251000 1.2034807000 - 0.4951550000 0.0013746000 0.5520031000 -0.1017902000 -0.6774694000 - 0.1916650000 -0.0001410000 0.2236393000 0.4253939000 -1.4298840000 - 0.0670830000 0.0000683000 0.0065745000 0.6877028000 1.4891068000 - 2 1 1 9 3 - 200.0000000000 0.0008933000 -0.0008384000 0.0012618000 - 46.5333670000 0.0073690000 -0.0068491000 0.0111628000 - 14.6218090000 0.0349392000 -0.0328505000 0.0518316000 - 5.3130640000 0.1152985000 -0.1100060000 0.1978845000 - 2.1025250000 0.2583231000 -0.3135263000 0.5707652000 - 0.8502230000 0.3696231000 -0.3196011000 -0.1789291000 - 0.3375970000 0.3238789000 0.2217243000 -0.8982077000 - 0.1288920000 0.1467989000 0.5622616000 0.2666643000 - 0.0451120000 0.0336127000 0.3013251000 0.6258994000 - 3 2 2 4 2 - 3.7500000000 0.1284934000 -0.2182055000 - 1.3125000000 0.5211884000 -0.4817695000 - 0.4593750000 0.4345784000 0.1357595000 - 0.1607810000 0.1457409000 0.8297734000 -# -Si DZ-ANO - 4 - 1 0 0 17 5 - 250095.9700000000 0.0000681500 -0.0000182000 0.0000047000 -0.0000049000 0.0000068800 - 35803.2000000000 0.0004801700 -0.0001278000 0.0000330500 -0.0000348000 0.0000473500 - 10522.4830000000 0.0015962600 -0.0004265000 0.0001106400 -0.0001149000 0.0001652200 - 3701.7745000000 0.0054750700 -0.0014618000 0.0003777800 -0.0004007000 0.0005308800 - 1399.3933000000 0.0169370600 -0.0045845000 0.0011912000 -0.0012329000 0.0017985200 - 548.3889500000 0.0504178400 -0.0138701000 0.0035922800 -0.0038201000 0.0050352300 - 219.3626900000 0.1345026700 -0.0391782000 0.0102427300 -0.0106138000 0.0155996000 - 88.8822590000 0.2947640100 -0.0963506000 0.0253036400 -0.0270878000 0.0356862000 - 36.3233770000 0.4127972600 -0.1817620000 0.0493252100 -0.0512202000 0.0786378100 - 14.9334630000 0.2188576000 -0.1452339000 0.0404961600 -0.0466301000 0.0494893100 - 6.1663485000 0.0135263100 0.2298980700 -0.0698564000 0.0919014000 -0.1113745000 - 2.5545565000 0.0047876100 0.6237984700 -0.2541120000 0.2690132700 -0.5522929000 - 1.0609507000 -0.0023509000 0.3154358200 -0.2861133000 0.4607770300 -0.3884090000 - 0.4415024000 0.0015770000 -0.0027626000 0.2463941500 -1.0562010000 2.9534782000 - 0.1840168000 -0.0009118000 0.0090372200 0.6801918100 -0.7847112000 -2.8556020000 - 0.0767962000 0.0004164400 -0.0039062000 0.2896670600 1.2042630000 0.0921528600 - 0.0307185000 -0.0001140000 0.0011114400 0.0241482300 0.2967985900 1.0348260000 - 2 1 1 12 4 - 843.5338200000 0.0007436900 -0.0001574000 0.0001660200 -0.0001925000 - 204.9072600000 0.0055201500 -0.0011656000 0.0011978900 -0.0011519000 - 72.2487870000 0.0241128700 -0.0051529000 0.0054575000 -0.0064766000 - 27.9613650000 0.0888357300 -0.0191723000 0.0196283200 -0.0182754000 - 11.2322820000 0.2349425100 -0.0523132000 0.0558657900 -0.0680060000 - 4.5969373000 0.3973225000 -0.0900087000 0.0919795600 -0.0775832000 - 1.9014833000 0.3618118500 -0.0925012000 0.1150392100 -0.2143299000 - 0.7917828000 0.1052477300 0.0387090900 -0.0648366000 0.2557204800 - 0.3311662000 0.0025655500 0.3415276900 -0.6831822000 1.0777334000 - 0.1389423000 0.0017732900 0.4611056100 -0.1636095000 -1.2446840000 - 0.0584257000 -0.0004541000 0.2585592100 0.6175016400 -0.3835503000 - 0.0233703000 0.0001788100 0.0756656000 0.4409777500 1.0225198000 - 3 2 2 5 2 - 2.0105333000 0.0222105100 -0.0019527000 - 0.7910981000 0.1035698000 0.1535609200 - 0.3112787000 0.5081316400 0.4895933200 - 0.1224809000 0.3511753500 0.1138756000 - 0.0489924000 0.2507112700 -0.9848990000 - 4 3 3 2 1 - 0.8000000000 0.7000000000 - 0.3000000000 0.4000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations -# -# Segmented contraction -# -################################################################################ -# -H (41) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 -# -H (41/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 4 1 - 50.9991800000 0.0096604760 - 7.4832180000 0.0737288600 - 1.7774680000 0.2958581000 - 0.5193295000 0.7159053000 - 2 0 0 1 1 - 0.1541100000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He (51) DZV-ALLELECTRON DZV-ALL - 2 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 -# -He (51/1) DZVP-ALLELECTRON DZVP-ALL - 3 - 1 0 0 5 1 - 221.3880300000 0.0027491019 - 33.2619660000 0.0208657650 - 7.5616549000 0.0970588380 - 2.0855990000 0.2807288500 - 0.6143391600 0.4742218300 - 2 0 0 1 1 - 0.1829212000 0.3055012900 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li (6111/311) DZVP-ALLELECTRON DZVP-ALL - 7 - 1 0 0 6 1 - 605.7054000000 0.0022800000 - 90.8609100000 0.0174600000 - 20.6312700000 0.0834000000 - 5.7384460000 0.2607400000 - 1.7515260000 0.4726300000 - 0.5463901000 0.3090700000 - 2 0 0 1 1 - 0.8427234000 1.0000000000 - 3 0 0 1 1 - 0.0674483300 1.0000000000 - 4 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 3 1 - 2.7700000000 0.0119900000 - 0.6300000000 0.0543800000 - 0.1850000000 0.1724600000 - 3 1 1 1 1 - 0.0544000000 1.0000000000 - 4 1 1 1 1 - 0.0160000000 1.0000000000 -# -Li (621/1/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 5 - 1 0 0 6 1 - 605.7054000000 -0.0022870220 - 90.8609100000 -0.0174528000 - 20.6312700000 -0.0836970200 - 5.7384460000 -0.2597485000 - 1.7515260000 -0.4794613000 - 0.5463901000 -0.3233006000 - 2 0 0 2 1 - 0.8427234000 0.0748609200 - 0.0674483300 -0.6546490000 - 3 0 0 1 1 - 0.0253733200 1.0000000000 - 2 1 1 1 1 - 0.0773000000 1.0000000000 - 3 2 2 1 1 - 0.1220000000 1.0000000000 -# -Be (621/1/1) DZVP-ALLELECTRON DZVP-ALL - 5 - 1 0 0 6 1 - 1203.4140000000 0.0020504250 - 180.2457000000 0.0157077700 - 40.8000500000 0.0768315300 - 11.3365400000 0.2480252000 - 3.5034830000 0.4798452000 - 1.1091220000 0.3371459000 - 2 0 0 2 1 - 1.9593420000 -0.0750455400 - 0.1652013000 0.5813557000 - 3 0 0 1 1 - 0.0552207800 1.0000000000 - 2 1 1 1 1 - 0.1500000000 1.0000000000 - 3 2 2 1 1 - 0.2500000000 1.0000000000 -# -B (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 1915.1670000000 -0.0020395200 - 287.1831000000 -0.0155965800 - 65.1571700000 -0.0762442400 - 18.1958300000 -0.2479244000 - 5.7015380000 -0.4790823000 - 1.8438370000 -0.3352953000 - 2 0 0 2 1 - 3.4914300000 0.0774223700 - 0.3050560000 -0.5741239000 - 3 0 0 1 1 - 0.0964865000 1.0000000000 - 2 1 1 4 1 - 11.6874200000 0.0150861200 - 2.6307750000 0.0888157000 - 0.7442269000 0.2903682000 - 0.2304761000 0.4994433000 - 3 1 1 1 1 - 0.0699380500 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 2808.0640000000 0.0020178300 - 421.1383000000 0.0154332000 - 95.5866200000 0.0755815500 - 26.7390000000 0.2478282000 - 8.4328270000 0.4793725000 - 2.7605820000 0.3338344000 - 2 0 0 2 1 - 5.4470040000 -0.0778407700 - 0.4792422000 0.5689560000 - 3 0 0 1 1 - 0.1461565000 1.0000000000 - 2 1 1 4 1 - 18.1308500000 0.0158547300 - 4.0998830000 0.0956827700 - 1.1858370000 0.3049119000 - 0.3685974000 0.4935017000 - 3 1 1 1 1 - 0.1097200000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 3845.4150000000 0.0020186080 - 577.5332000000 0.0154077600 - 131.3198000000 0.0753714000 - 36.8237800000 0.2482122000 - 11.6701200000 0.4798274000 - 3.8542600000 0.3318012000 - 2 0 0 2 1 - 7.8295610000 -0.0776668700 - 0.6877351000 0.5654598000 - 3 0 0 1 1 - 0.2040388000 1.0000000000 - 2 1 1 4 1 - 26.8098400000 0.0154663100 - 6.0681540000 0.0964396800 - 1.7676260000 0.3083610000 - 0.5466728000 0.4911597000 - 3 1 1 1 1 - 0.1587289000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 5222.9020000000 -0.0019363720 - 782.5399000000 -0.0148506700 - 177.2674000000 -0.0733187000 - 49.5166900000 -0.2451162000 - 15.6664400000 -0.4802847000 - 5.1793600000 -0.3359427000 - 2 0 0 2 1 - 10.6014400000 0.0788058200 - 0.9423171000 -0.5676952000 - 3 0 0 1 1 - 0.2774746000 1.0000000000 - 2 1 1 4 1 - 33.4241300000 0.0175603300 - 7.6221710000 0.1076300000 - 2.2382090000 0.3235255000 - 0.6867300000 0.4832229000 - 3 1 1 1 1 - 0.1938135000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 6384.7140000000 -0.0020301590 - 958.8865000000 -0.0154981000 - 218.1901000000 -0.0757786900 - 61.3647300000 -0.2502724000 - 19.6029000000 -0.4801086000 - 6.5648830000 -0.3271614000 - 2 0 0 2 1 - 13.8106900000 0.0790706600 - 1.2298670000 -0.5681216000 - 3 0 0 1 1 - 0.3584713000 1.0000000000 - 2 1 1 4 1 - 42.4699100000 0.0183170400 - 9.7138810000 0.1124513000 - 2.8640390000 0.3297771000 - 0.8746054000 0.4799772000 - 3 1 1 1 1 - 0.2425071000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne (621/41/1) DZVP-ALLELECTRON DZVP-ALL - 6 - 1 0 0 6 1 - 7883.8260000000 0.0020374790 - 1184.4060000000 0.0155468100 - 269.6731000000 0.0759637700 - 75.9416500000 0.2511027000 - 24.3210900000 0.4804765000 - 8.1832560000 0.3251142000 - 2 0 0 2 1 - 17.4495200000 -0.0790099700 - 1.5516320000 0.5676274000 - 3 0 0 1 1 - 0.4476986000 1.0000000000 - 2 1 1 4 1 - 52.9038100000 0.0187910600 - 12.1233600000 0.1157605000 - 3.5859220000 0.3342627000 - 1.0921630000 0.4778038000 - 3 1 1 1 1 - 0.2994419000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019500000 - 1487.4550000000 0.0148800000 - 337.9539000000 0.0732600000 - 94.9139500000 0.2450700000 - 30.3415000000 0.4787800000 - 10.1908400000 0.3327300000 - 2 0 0 3 1 - 21.2296500000 -0.0917500000 - 1.9804180000 0.5721000000 - 0.6188824000 0.4550100000 - 3 0 0 2 1 - 0.6991738000 -0.1150200000 - 0.0618270500 0.6934500000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 5 1 - 73.0853100000 -0.0165900000 - 16.8645600000 -0.1059900000 - 5.0553910000 -0.3220200000 - 1.5920210000 -0.4903600000 - 0.4702690000 -0.3121800000 - 3 1 1 2 1 - 0.1700000000 0.0412900000 - 0.0647000000 0.4041200000 - 4 1 1 1 1 - 0.0170000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Na (6321/411/1) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 8 - 1 0 0 6 1 - 9911.9960000000 0.0019504590 - 1487.4550000000 0.0149171200 - 337.9539000000 0.0734165800 - 94.9139500000 0.2456910000 - 30.3415000000 0.4795611000 - 10.1908400000 0.3337213000 - 2 0 0 3 1 - 21.2296500000 0.0823028800 - 1.9804180000 -0.5608480000 - 0.6188824000 -0.5224378000 - 3 0 0 2 1 - 0.6991738000 0.0920975500 - 0.0618270500 -0.6708252000 - 4 0 0 1 1 - 0.0237274100 1.0000000000 - 2 1 1 4 1 - 73.0853100000 0.0167176300 - 16.8645600000 0.1065395000 - 5.0553910000 0.3242217000 - 1.5920210000 0.4891362000 - 3 1 1 1 1 - 0.4702690000 1.0000000000 - 4 1 1 1 1 - 0.0647000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg (6321/411/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 12436.6700000000 -0.0018333240 - 1862.2230000000 -0.0140828100 - 421.3745000000 -0.0700956200 - 117.6930000000 -0.2387718000 - 37.4314500000 -0.4787377000 - 12.5054900000 -0.3447773000 - 2 0 0 3 1 - 25.4514000000 0.0852139700 - 2.4528770000 -0.5646916000 - 0.8051333000 -0.5157275000 - 3 0 0 2 1 - 1.0820080000 -0.1113334000 - 0.1083340000 0.6481452000 - 4 0 0 1 1 - 0.0399073500 1.0000000000 - 2 1 1 4 1 - 92.4632200000 0.0162715700 - 21.5017700000 0.1045630000 - 6.5374420000 0.3224328000 - 2.1180810000 0.4940399000 - 3 1 1 1 1 - 0.6583148000 1.0000000000 - 4 1 1 1 1 - 0.1061000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 14724.4500000000 0.0018181970 - 2205.4630000000 0.0139580500 - 499.3021000000 0.0695009200 - 139.5901000000 0.2371061000 - 44.4922800000 0.4776104000 - 14.9056900000 0.3476339000 - 2 0 0 3 1 - 30.0750700000 -0.0878851200 - 2.9838330000 0.5677370000 - 1.0209900000 0.5105008000 - 3 0 0 2 1 - 1.4927790000 0.1341424000 - 0.1692291000 -0.6656758000 - 4 0 0 1 1 - 0.0617449100 1.0000000000 - 2 1 1 5 1 - 127.9161000000 0.0133024200 - 29.7767800000 0.0896709600 - 9.0917390000 0.2981308000 - 3.0009870000 0.4962628000 - 0.9695584000 0.3301450000 - 3 1 1 2 1 - 0.3756001000 0.2050982000 - 0.1250989000 0.5518101000 - 4 1 1 1 1 - 0.0417398100 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 17268.5800000000 -0.0017973950 - 2586.6510000000 -0.0137970400 - 585.6364000000 -0.0687807200 - 163.7736000000 -0.2352508000 - 52.2670300000 -0.4766194000 - 17.5416800000 -0.3507726000 - 2 0 0 3 1 - 35.1241400000 0.0902137000 - 3.5654230000 -0.5722548000 - 1.2591470000 -0.5045537000 - 3 0 0 2 1 - 1.9470140000 -0.1508352000 - 0.2367573000 0.6745594000 - 4 0 0 1 1 - 0.0858966400 1.0000000000 - 2 1 1 5 1 - 159.6817000000 -0.0123932000 - 37.2581700000 -0.0850800400 - 11.4382500000 -0.2905513000 - 3.8278340000 -0.4985588000 - 1.2679000000 -0.3325624000 - 3 1 1 2 1 - 0.5344095000 -0.2264369000 - 0.1829031000 -0.5553035000 - 4 1 1 1 1 - 0.0617872600 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 20024.9400000000 -0.0017787230 - 2999.4410000000 -0.0136540700 - 679.0868000000 -0.0681441600 - 189.9439000000 -0.2336137000 - 60.6834800000 -0.4757401000 - 20.3982300000 -0.3535470000 - 2 0 0 3 1 - 40.5941600000 -0.0922427200 - 4.1972190000 0.5774677000 - 1.5192950000 0.4983773000 - 3 0 0 2 1 - 2.4458590000 0.1631695000 - 0.3116159000 -0.6787174000 - 4 0 0 1 1 - 0.1120101000 1.0000000000 - 2 1 1 5 1 - 195.3994000000 -0.0116298200 - 45.6667500000 -0.0811413200 - 14.0730700000 -0.2837707000 - 4.7572430000 -0.5004074000 - 1.6035060000 -0.3357758000 - 3 1 1 2 1 - 0.7039432000 -0.2471697000 - 0.2451145000 -0.5552025000 - 4 1 1 1 1 - 0.0831324000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 23050.0700000000 -0.0017566500 - 3451.8660000000 -0.0134893800 - 781.2787000000 -0.0674324900 - 218.4765000000 -0.2318604000 - 69.8326300000 -0.4749416000 - 23.4948000000 -0.3564992000 - 2 0 0 3 1 - 46.4823800000 -0.0940421700 - 4.8807490000 0.5828881000 - 1.8014760000 0.4923262000 - 3 0 0 2 1 - 2.9778040000 0.1731553000 - 0.3942510000 -0.6854363000 - 4 0 0 1 1 - 0.1417028000 1.0000000000 - 2 1 1 5 1 - 231.3313000000 0.0112789100 - 54.1461600000 0.0794256900 - 16.7576200000 0.2808799000 - 5.7193200000 0.5020190000 - 1.9560350000 0.3344146000 - 3 1 1 2 1 - 0.8955913000 0.2646811000 - 0.3094227000 0.5496127000 - 4 1 1 1 1 - 0.1021157000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 26351.4600000000 0.0017324290 - 3945.0570000000 0.0133109400 - 892.4384000000 0.0666748300 - 249.4174000000 0.2300506000 - 79.7215700000 0.4742307000 - 26.8311400000 0.3595240000 - 2 0 0 3 1 - 52.7853000000 -0.0956295900 - 5.6156430000 0.5880840000 - 2.1059080000 0.4866982000 - 3 0 0 2 1 - 3.5586150000 0.1806891000 - 0.4847981000 -0.6884829000 - 4 0 0 1 1 - 0.1733310000 1.0000000000 - 2 1 1 5 1 - 271.0782000000 -0.0109256700 - 63.5472100000 -0.0775909100 - 19.7371100000 -0.2775159000 - 6.7889940000 -0.5031933000 - 2.3480300000 -0.3348426000 - 3 1 1 2 1 - 1.1066860000 -0.2765381000 - 0.3829680000 -0.5466768000 - 4 1 1 1 1 - 0.1251133000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar (6321/521/1) DZVP-ALLELECTRON DZVP-ALL - 8 - 1 0 0 6 1 - 29505.7700000000 -0.0017375040 - 4419.2160000000 -0.0133380900 - 1000.5770000000 -0.0667249100 - 280.0380000000 -0.2298887000 - 89.7120800000 -0.4735744000 - 30.2798800000 -0.3599160000 - 2 0 0 3 1 - 59.5144000000 0.0970257400 - 6.3997780000 -0.5933987000 - 2.4314710000 -0.4810804000 - 3 0 0 2 1 - 4.1875360000 -0.1864000000 - 0.5832562000 0.6895689000 - 4 0 0 1 1 - 0.2071081000 1.0000000000 - 2 1 1 5 1 - 313.0218000000 0.0106753000 - 73.4872300000 0.0763095300 - 22.8979900000 0.2751271000 - 7.9322150000 0.5040719000 - 2.7702700000 0.3346271000 - 3 1 1 2 1 - 1.3318950000 0.2877000000 - 0.4618615000 0.5447527000 - 4 1 1 1 1 - 0.1502194000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K (63321/5211/1) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 33078.6500000000 0.0017266760 - 4954.9020000000 0.0132514200 - 1122.1310000000 0.0663142300 - 314.2081000000 0.2286724000 - 100.7763000000 0.4726698000 - 34.0613500000 0.3621416000 - 2 0 0 3 1 - 66.6029300000 -0.0984506600 - 7.2644560000 0.5941619000 - 2.8036790000 0.4799139000 - 3 0 0 3 1 - 4.8324390000 0.1972709000 - 0.7058188000 -0.6956473000 - 0.2697520000 -0.4228781000 - 4 0 0 2 1 - 0.3533535000 -0.1246783000 - 0.0420916300 0.7383633000 - 5 0 0 1 1 - 0.0174484800 1.0000000000 - 2 1 1 5 1 - 367.5115000000 -0.0100333200 - 86.2608600000 -0.0727348400 - 26.8979700000 -0.2679043000 - 9.3541250000 -0.5038367000 - 3.2920580000 -0.3426224000 - 3 1 1 2 1 - 1.6209190000 -0.2952722000 - 0.5872493000 -0.5563566000 - 4 1 1 1 1 - 0.2046941000 1.0000000000 - 5 1 1 1 1 - 0.0408000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -Cu (63321/531/41*) DZVP-MONTREAL-ALLELECTRON DZVP-MONTREAL-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 -0.0016562160 - 12027.3400000000 -0.0127092500 - 2724.2580000000 -0.0638517700 - 763.5617000000 -0.2221154000 - 246.0646000000 -0.4686049000 - 83.8683600000 -0.3733793000 - 2 0 0 3 1 - 161.7973000000 0.1066759000 - 18.7253700000 -0.6245943000 - 7.6364160000 -0.4496724000 - 3 0 0 3 1 - 14.1508300000 -0.2198077000 - 2.2528310000 0.7108760000 - 0.8644886000 0.4206572000 - 4 0 0 2 1 - 1.2230960000 0.1303169000 - 0.1429771000 -0.5708601000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089143100 - 236.6253000000 0.0669704300 - 74.8923200000 0.2584147000 - 26.9312500000 0.5070620000 - 9.9267760000 0.3407511000 - 3 1 1 3 1 - 5.3446650000 0.3313745000 - 2.0247480000 0.5459871000 - 0.7366331000 0.2494767000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 -0.0668891400 - 8.6058710000 -0.2907401000 - 2.6093410000 -0.4984195000 - 0.6852135000 -0.4697251000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 2 1 - 1.2230960000 -0.0785900000 - 0.1429771000 0.5949100000 - 5 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 3 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 0.7366331000 0.2609100000 - 4 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 4 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 0.6852135000 0.4480200000 - 4 2 2 1 1 - 0.1100000000 1.0000000000 -# -Cu (633111/5211/311) TZVP-ALLELECTRON TZVP-ALL - 13 - 1 0 0 6 1 - 80289.6200000000 0.0016500000 - 12027.3400000000 0.0127400000 - 2724.2580000000 0.0634300000 - 763.5617000000 0.2238400000 - 246.0646000000 0.4469700000 - 83.8683600000 0.3432300000 - 2 0 0 3 1 - 161.7973000000 -0.0836100000 - 18.7253700000 0.7573900000 - 7.6364160000 0.5060700000 - 3 0 0 3 1 - 14.1508300000 -0.1441800000 - 2.2528310000 0.8250000000 - 0.8644886000 0.4798900000 - 4 0 0 1 1 - 1.2230960000 1.0000000000 - 5 0 0 1 1 - 0.1429771000 1.0000000000 - 6 0 0 1 1 - 0.0504603300 1.0000000000 - 2 1 1 5 1 - 1002.9740000000 0.0089100000 - 236.6253000000 0.0666800000 - 74.8923200000 0.2569800000 - 26.9312500000 0.5058100000 - 9.9267760000 0.3376600000 - 3 1 1 2 1 - 5.3446650000 0.3484300000 - 2.0247480000 0.5954700000 - 4 1 1 1 1 - 0.7366331000 1.0000000000 - 5 1 1 1 1 - 0.1410000000 1.0000000000 - 3 2 2 3 1 - 31.8126700000 0.0636900000 - 8.6058710000 0.2755200000 - 2.6093410000 0.4756400000 - 4 2 2 1 1 - 0.6852135000 1.0000000000 - 5 2 2 1 1 - 0.1100000000 1.0000000000 -# -Zn (63321/531/41) DZVP-ALLELECTRON DZVP-ALL - 10 - 1 0 0 6 1 - 82904.2200000000 -0.0017313190 - 12444.2300000000 -0.0132328300 - 2829.8530000000 -0.0658900700 - 797.8929000000 -0.2261988000 - 259.0647000000 -0.4683912000 - 89.0795100000 -0.3669156000 - 2 0 0 3 1 - 173.6817000000 -0.1071624000 - 20.1665000000 0.6264982000 - 8.2470820000 0.4478206000 - 3 0 0 3 1 - 15.3165800000 -0.2212375000 - 2.4557490000 0.7091911000 - 0.9548777000 0.4224147000 - 4 0 0 2 1 - 1.4100030000 -0.1404652000 - 0.1693441000 0.6012745000 - 5 0 0 1 1 - 0.0592210000 1.0000000000 - 2 1 1 5 1 - 1085.1780000000 0.0088260260 - 256.1809000000 0.0664454900 - 81.1402500000 0.2574246000 - 29.2225200000 0.5071455000 - 10.7937000000 0.3414356000 - 3 1 1 3 1 - 5.8412900000 0.3312126000 - 2.2263660000 0.5463760000 - 0.8211640000 0.2468144000 - 4 1 1 1 1 - 0.1690000000 1.0000000000 - 3 2 2 4 1 - 38.0934700000 -0.0606966400 - 10.4237600000 -0.2760500000 - 3.2532520000 -0.4982638000 - 0.9097528000 -0.4689898000 - 4 2 2 1 1 - 0.1720000000 1.0000000000 -# -Br (63321/5321/41) DZVP-ALLELECTRON DZVP-ALL - 11 - 1 0 0 6 1 - 115354.1000000000 0.0016893780 - 17308.3900000000 0.0129218500 - 3932.8540000000 0.0645566100 - 1107.7720000000 0.2228721000 - 359.6334000000 0.4668337000 - 123.6999000000 0.3726870000 - 2 0 0 3 1 - 239.1218000000 0.1093640000 - 28.2681300000 -0.6294377000 - 11.7505700000 -0.4449871000 - 3 0 0 3 1 - 21.8299600000 0.2318734000 - 3.6088260000 -0.7272457000 - 1.5164870000 -0.4055866000 - 4 0 0 2 1 - 2.5209370000 0.2202626000 - 0.4093415000 -0.7163121000 - 5 0 0 1 1 - 0.1530953000 1.0000000000 - 2 1 1 5 1 - 1580.3740000000 0.0081757200 - 373.0976000000 0.0625525000 - 118.3523000000 0.2484745000 - 42.8589600000 0.5054137000 - 15.9778700000 0.3523443000 - 3 1 1 3 1 - 8.7533270000 0.3283504000 - 3.5160330000 0.5437991000 - 1.4307380000 0.2357859000 - 4 1 1 2 1 - 0.7091507000 -0.3244162000 - 0.2656835000 -0.5395416000 - 5 1 1 1 1 - 0.0943995000 1.0000000000 - 3 2 2 4 1 - 61.5144200000 0.0595776800 - 17.1619800000 0.2843781000 - 5.5384710000 0.5281856000 - 1.6848170000 0.4047724000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-PADE - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 1.0000000000 -# -Be DZV-ALL-PADE - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE - 1 - 1 0 1 9 3 1 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 1.0000000000 -# -B DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 1.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 1.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 1.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 1.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 1.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE - 2 - 1 0 1 9 3 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 1.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 0.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 1.0000000000 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 0.0000000000 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 0.0000000000 - 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 0.0000000000 - 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 0.0000000000 - 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 0.0000000000 - 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 0.0000000000 - 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 1.0000000000 0.0000000000 0.0000000000 - 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 0.0000000000 1.0000000000 0.0000000000 - 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 1.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 1.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 1.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 1.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 1.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-ALL-PADE - 2 - 1 0 1 12 4 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 1.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 0.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -# NEW -# -################################################################################ -# -H DZV-ALL-PADE-NEW - 1 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 -# -H DZVP-ALL-PADE-NEW - 2 - 1 0 0 5 2 - 47.6766821949 -0.0039912598 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 - 0.4620756821 -0.2465524925 0.0000000000 - 0.1633279056 -0.6895969065 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-ALL-PADE-NEW - 1 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 -# -He DZVP-ALL-PADE-NEW - 2 - 1 0 0 6 2 - 204.6501154200 0.0030044482 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 - 0.5990792530 0.4724594508 0.0000000000 - 0.1799489287 0.2977187692 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-ALL-PADE-NEW - 1 - 1 0 0 9 3 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 -# -Li DZVP-ALL-PADE-NEW - 1 - 1 0 1 9 3 2 - 1414.6178762780 -0.0007941411 0.0001418239 0.0000000000 0.0000000000 0.0000000000 - 212.3358889800 -0.0061171237 0.0010947690 0.0000000000 0.0000000000 0.0000000000 - 48.4297216336 -0.0308807676 0.0055808506 0.0000000000 0.0000000000 0.0000000000 - 13.7257942708 -0.1130599452 0.0210246402 0.0000000000 0.0000000000 0.0000000000 - 4.3982155076 -0.2859257427 0.0578894771 0.0000000000 0.0000000000 0.0000000000 - 1.4963572281 -0.4501773541 0.1151205889 0.0000000000 0.0000000000 0.0000000000 - 0.5121133007 -0.2748376742 0.1143680207 0.0000000000 0.0000000000 0.0000000000 - 0.0746551776 -0.0131827781 -0.5475245168 0.0000000000 1.0000000000 0.0000000000 - 0.0269341112 0.0043968126 -0.5468255164 1.0000000000 0.0000000000 1.0000000000 -# -Be DZV-ALL-PADE-NEW - 1 - 1 0 0 9 3 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 -# -Be DZVP-ALL-PADE-NEW - 1 - 1 0 1 9 3 2 - 2838.2104843030 -0.0007019523 0.0001432987 0.0000000000 0.0000000000 0.0000000000 - 425.9069835160 -0.0054237190 0.0011215974 0.0000000000 0.0000000000 0.0000000000 - 96.6806600316 -0.0277505669 0.0057055932 0.0000000000 0.0000000000 0.0000000000 - 27.2706499785 -0.1041047062 0.0225470947 0.0000000000 0.0000000000 0.0000000000 - 8.7532305131 -0.2746537186 0.0630242360 0.0000000000 0.0000000000 0.0000000000 - 3.0282645637 -0.4478941550 0.1362247299 0.0000000000 0.0000000000 0.0000000000 - 1.0653214420 -0.2921373841 0.1257746042 0.0000000000 0.0000000000 0.0000000000 - 0.1837410502 -0.0161597639 -0.5389829855 0.0000000000 1.0000000000 0.0000000000 - 0.0597629783 0.0044284677 -0.5743277205 1.0000000000 0.0000000000 1.0000000000 -# -B DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 -0.0194224027 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 -0.0637848437 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 -0.2445403926 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 0.0000000000 -0.4653071695 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 1.0000000000 -0.4454718873 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 -0.0207269323 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 -0.0735133778 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 -0.2717786632 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 0.0000000000 -0.4752358588 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 1.0000000000 -0.4103141270 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-ALL-PADE-NEW-CONFINED - 2 - 1 0 1 9 3 2 - 4632.6109261696 -0.0010491808 0.0002461448 0.0000000000 0.0000000000 0.0000000000 - 743.7957159823 -0.0073693327 0.0017441253 0.0000000000 0.0000000000 0.0000000000 - 176.9921440195 -0.0356124607 0.0084765994 0.0000000000 0.0000000000 0.0000000000 - 51.1239838771 -0.1296976533 0.0325377884 0.0000000000 0.0000000000 0.0000000000 - 16.3281731915 -0.3377322464 0.0944035645 0.0000000000 -0.0162087526 0.0000000000 - 5.5265358443 -0.4718174357 0.1851968433 0.0000000000 -0.0517011722 0.0000000000 - 1.8931812532 -0.1789961518 0.0990225545 0.0000000000 -0.2045873835 0.0000000000 - 0.6098030227 0.0053187867 -0.4713283667 0.0000000000 -0.4496981983 0.0000000000 - 0.2069219808 -0.0024734214 -0.6664084300 1.0000000000 -0.4809024290 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 -0.0210878424 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 -0.0789077492 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 -0.2857497167 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 0.0000000000 -0.4787797641 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 1.0000000000 -0.3946908536 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 -0.0212313047 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 -0.0827974544 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 -0.2949296208 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 0.0000000000 -0.4802452851 0.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 1.0000000000 -0.3854659989 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 -0.0213060126 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 -0.0858798131 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 -0.3015970754 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 0.0000000000 -0.4808474043 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 1.0000000000 -0.3792605287 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-ALL-PADE-NEW - 2 - 1 0 1 9 3 2 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 -0.0213531723 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 -0.0884397798 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 -0.3067173307 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 0.0000000000 -0.4810347809 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 1.0000000000 -0.3747659865 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 21394.4924408352 0.0006997970 -0.0001723222 0.0000318328 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 3795.7378701065 0.0042288655 -0.0010411116 0.0001901524 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 985.8138826962 0.0187975202 -0.0046890691 0.0008718578 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 302.7884326942 0.0687646112 -0.0175180517 0.0031871723 0.0000000000 -0.0012633822 0.0000000000 0.0000000000 - 103.1219260258 0.1965820685 -0.0542917187 0.0102229243 0.0000000000 -0.0055996166 0.0000000000 0.0000000000 - 37.9946819901 0.3853147762 -0.1258294332 0.0229101289 0.0000000000 -0.0260567422 0.0000000000 0.0000000000 - 14.7704405101 0.3818197180 -0.1864438254 0.0376735175 0.0000000000 -0.0909943900 0.0000000000 0.0000000000 - 5.8005968867 0.0996875920 -0.0067937817 -0.0040418885 0.0000000000 -0.2388788121 0.0000000000 0.0000000000 - 2.2568321873 -0.0028473835 0.4371568026 -0.0847080121 0.0000000000 -0.3819119184 0.0000000000 0.0000000000 - 0.8574123124 0.0015751503 0.5578917664 -0.2235245000 0.0000000000 -0.3665265555 0.0000000000 0.0000000000 - 0.3102401678 -0.0004707246 0.1358955383 0.0003703549 0.0000000000 -0.1521385722 1.0000000000 0.0000000000 - 0.0425973682 0.0000637435 -0.0014197920 1.0326168980 1.0000000000 -0.0040572054 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 24563.3509341519 0.0007501763 -0.0001898742 0.0000432716 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4098.7281652598 0.0049866285 -0.0012662269 0.0002886160 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1006.0693449047 0.0236248415 -0.0060608521 0.0013824537 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 296.0583569831 0.0889264612 -0.0236070994 0.0053960194 0.0000000000 -0.0019014218 0.0000000000 0.0000000000 - 97.5602425330 0.2498577261 -0.0728218452 0.0167469733 0.0000000000 -0.0091160713 0.0000000000 0.0000000000 - 35.0026526821 0.4370249965 -0.1609409689 0.0376024877 0.0000000000 -0.0414328941 0.0000000000 0.0000000000 - 13.2894359607 0.3137343310 -0.1793620369 0.0434617096 0.0000000000 -0.1416149186 0.0000000000 0.0000000000 - 5.0406635723 0.0348223238 0.1488145108 -0.0386567967 0.0000000000 -0.3285471023 0.0000000000 0.0000000000 - 1.8767656586 0.0002090057 0.6227623758 -0.2075293171 0.0000000000 -0.4342370572 0.0000000000 0.0000000000 - 0.6740386983 -0.0003911930 0.3832848322 -0.2221884917 0.0000000000 -0.2719424179 0.0000000000 0.0000000000 - 0.1488350316 0.0001705201 0.0091106555 0.4513483785 0.0000000000 -0.0274310878 1.0000000000 0.0000000000 - 0.0515990826 -0.0000693922 -0.0006594960 0.6960710466 1.0000000000 0.0065925450 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 0.0000000000 -0.0176080423 -0.4885175925 0.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 1.0000000000 0.0038180642 -0.5990452444 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 0.0000000000 -0.0131604244 -0.5256989764 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 1.0000000000 0.0021025311 -0.5604030966 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-ALL-PADE-NEW-CONFINED - 2 - 1 0 1 12 4 3 - 34205.8807706528 -0.0007250833 -0.0001923205 -0.0000562487 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5862.8987880849 -0.0046320509 -0.0012317373 -0.0003597167 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1469.7841832649 -0.0215037349 -0.0057791418 -0.0016933695 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 437.7710897905 -0.0808773954 -0.0224211779 -0.0065639379 0.0000000000 -0.0018310926 0.0004497923 0.0000000000 - 145.2906854908 -0.2311846174 -0.0700642670 -0.0207468988 0.0000000000 -0.0086848321 0.0022634300 0.0000000000 - 52.4935101069 -0.4235892976 -0.1594640775 -0.0477647759 0.0000000000 -0.0401672864 0.0099776953 0.0000000000 - 20.1350286776 -0.3395538298 -0.1966123125 -0.0622802590 0.0000000000 -0.1384353363 0.0369505072 0.0000000000 - 7.7970699880 -0.0514349592 0.1015781624 0.0362142447 0.0000000000 -0.3280724073 0.0855552742 0.0000000000 - 3.0126365952 0.0007938866 0.6138991409 0.2684108647 0.0000000000 -0.4389286243 0.1342617724 0.0000000000 - 1.1536933283 0.0000152963 0.4217267721 0.3164997698 0.0000000000 -0.2544553578 -0.0014632113 0.0000000000 - 0.3215383280 -0.0000675058 0.0171213835 -0.5537569632 0.0000000000 -0.0222713737 -0.4583562382 0.0000000000 - 0.1132249636 0.0000282717 -0.0013106938 -0.6608856513 1.0000000000 0.0035467037 -0.6194427763 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 0.0000000000 -0.0060298501 -0.5504601345 0.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 1.0000000000 0.0003271252 -0.5191181650 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 0.0000000000 0.0006566296 -0.5644015152 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 1.0000000000 -0.0009601988 -0.4712031290 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 0.0000000000 0.0044892009 -0.5671711751 0.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 1.0000000000 -0.0015760776 -0.4254457201 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-ALL-PADE-NEW - 2 - 1 0 1 12 4 3 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 0.0000000000 0.0056716141 -0.5665305364 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 1.0000000000 -0.0017347653 -0.3971352648 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H TZV-ALL-PADE - 1 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 -# -H TZVP-ALL-PADE - 2 - 1 0 0 5 3 - 47.6766821949 -0.0039912598 0.0000000000 0.0000000000 - 7.2138252786 -0.0254871433 0.0000000000 0.0000000000 - 1.6553477814 -0.1498103667 0.0000000000 0.0000000000 - 0.4620756821 -0.2465524925 1.0000000000 0.0000000000 - 0.1633279056 -0.6895969065 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He TZV-ALL-PADE - 1 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 -# -He TZVP-ALL-PADE - 2 - 1 0 0 6 3 - 204.6501154200 0.0030044482 0.0000000000 0.0000000000 - 31.4140748450 0.0221284099 0.0000000000 0.0000000000 - 7.2438462856 0.1007469582 0.0000000000 0.0000000000 - 2.0171174742 0.2853415709 0.0000000000 0.0000000000 - 0.5990792530 0.4724594508 1.0000000000 0.0000000000 - 0.1799489287 0.2977187692 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -B TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 2770.6887201190 -0.0012849920 0.0002815183 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 416.0177319883 -0.0098497439 0.0021926254 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 94.8894954229 -0.0489833356 0.0108940076 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 26.7499548442 -0.1723972150 0.0414450988 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.4264760790 -0.4017468011 0.1087223068 0.0000000000 0.0000000000 -0.0194224027 0.0000000000 0.0000000000 - 2.8185756685 -0.4396258903 0.1880725583 0.0000000000 0.0000000000 -0.0637848437 0.0000000000 0.0000000000 - 0.8858154287 -0.0939440721 -0.0102057441 0.0000000000 0.0000000000 -0.2445403926 0.0000000000 0.0000000000 - 0.2755692515 0.0087352964 -0.6622781443 1.0000000000 0.0000000000 -0.4653071695 1.0000000000 0.0000000000 - 0.0836350993 -0.0023332765 -0.4345757818 0.0000000000 1.0000000000 -0.4454718873 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 4266.1800613820 -0.0011943659 0.0002708392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 642.7602862562 -0.0091221647 0.0021018981 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 146.7884267926 -0.0455862664 0.0104909359 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 41.2743794968 -0.1645442121 0.0408993451 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 12.8905294328 -0.4010362654 0.1123583959 0.0000000000 0.0000000000 -0.0207269323 0.0000000000 0.0000000000 - 4.2578431902 -0.4506526871 0.2000200876 0.0000000000 0.0000000000 -0.0735133778 0.0000000000 0.0000000000 - 1.3307568939 -0.0932928666 -0.0307479826 0.0000000000 0.0000000000 -0.2717786632 0.0000000000 0.0000000000 - 0.4108076579 0.0083827453 -0.6803273620 1.0000000000 0.0000000000 -0.4752358588 1.0000000000 0.0000000000 - 0.1203105299 -0.0021601474 -0.4075981685 0.0000000000 1.0000000000 -0.4103141270 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 6241.4478205000 -0.0010992714 0.0002541567 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 942.7853221624 -0.0083836502 0.0019685436 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 215.1071557533 -0.0422134003 0.0099007497 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 60.1999725160 -0.1563225099 0.0394939433 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 18.6046423067 -0.3979589501 0.1133930134 0.0000000000 0.0000000000 -0.0210878424 0.0000000000 0.0000000000 - 6.0687801071 -0.4619961627 0.2073232497 0.0000000000 0.0000000000 -0.0789077492 0.0000000000 0.0000000000 - 1.8932165206 -0.0957720636 -0.0376291073 0.0000000000 0.0000000000 -0.2857497167 0.0000000000 0.0000000000 - 0.5794472569 0.0081210319 -0.6849844121 1.0000000000 0.0000000000 -0.4787797641 1.0000000000 0.0000000000 - 0.1652321868 -0.0020517293 -0.4012545190 0.0000000000 1.0000000000 -0.3946908536 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010264289 0.0002401847 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1306.3804630458 -0.0078441700 0.0018629873 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 297.9615739412 -0.0396596073 0.0094113620 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 83.0732192337 -0.1499468244 0.0382308227 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.4219803948 -0.3957081736 0.1138918674 0.0000000000 0.0000000000 -0.0212313047 0.0000000000 0.0000000000 - 8.2002946495 -0.4708819153 0.2122924071 0.0000000000 0.0000000000 -0.0827974544 0.0000000000 0.0000000000 - 2.5534670865 -0.0973701955 -0.0419284053 0.0000000000 0.0000000000 -0.2949296208 0.0000000000 0.0000000000 - 0.7764121612 0.0078325892 -0.6868639954 1.0000000000 0.0000000000 -0.4802452851 1.0000000000 0.0000000000 - 0.2169654766 -0.0019439564 -0.3986265721 0.0000000000 1.0000000000 -0.3854659989 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009693137 0.0002286337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4519019727 -0.0074228862 0.0017758908 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 395.6947671892 -0.0376841674 0.0090123001 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 109.8950434029 -0.1450177785 0.0371743948 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 33.3170603602 -0.3943357740 0.1142516978 0.0000000000 0.0000000000 -0.0213060126 0.0000000000 0.0000000000 - 10.6395997010 -0.4778632959 0.2159190584 0.0000000000 0.0000000000 -0.0858798131 0.0000000000 0.0000000000 - 3.3072015847 -0.0980593066 -0.0454513631 0.0000000000 0.0000000000 -0.3015970754 0.0000000000 0.0000000000 - 1.0004259330 0.0075046051 -0.6878291319 1.0000000000 0.0000000000 -0.4808474043 1.0000000000 0.0000000000 - 0.2751462303 -0.0018293410 -0.3969701556 0.0000000000 1.0000000000 -0.3792605287 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne TZVP-ALL-PADE - 2 - 1 0 1 9 4 3 - 14852.7741853830 -0.0009235872 0.0002190609 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2234.8237554633 -0.0070802740 0.0017022734 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 508.8034771653 -0.0360908407 0.0086781493 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 140.7349980722 -0.1411013040 0.0362883902 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 42.2868226841 -0.3936017844 0.1145689028 0.0000000000 0.0000000000 -0.0213531723 0.0000000000 0.0000000000 - 13.3814738310 -0.4835123748 0.2187087359 0.0000000000 0.0000000000 -0.0884397798 0.0000000000 0.0000000000 - 4.1527137274 -0.0981106306 -0.0486085731 0.0000000000 0.0000000000 -0.3067173307 0.0000000000 0.0000000000 - 1.2509672859 0.0071501025 -0.6884074486 1.0000000000 0.0000000000 -0.4810347809 1.0000000000 0.0000000000 - 0.3396248365 -0.0017103909 -0.3956395896 0.0000000000 1.0000000000 -0.3747659865 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Al TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 27551.3038803664 0.0007902356 0.0002051247 -0.0000539950 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4682.7618227118 0.0051091411 0.0013307487 -0.0003509552 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1166.3402011445 0.0238287095 0.0062711660 -0.0016510527 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 346.0032826675 0.0891920482 0.0243060417 -0.0064361456 0.0000000000 0.0000000000 -0.0020283510 0.0003943314 0.0000000000 0.0000000000 - 114.4719182078 0.2502089639 0.0749256824 -0.0198886400 0.0000000000 0.0000000000 -0.0096153064 0.0020649970 0.0000000000 0.0000000000 - 41.1999175687 0.4367661056 0.1656890319 -0.0450859057 0.0000000000 0.0000000000 -0.0438990222 0.0086117474 0.0000000000 0.0000000000 - 15.7012333530 0.3125973574 0.1836095416 -0.0512412586 0.0000000000 0.0000000000 -0.1486831836 0.0325680927 0.0000000000 0.0000000000 - 6.0142665071 0.0345570290 -0.1524355487 0.0448540103 0.0000000000 0.0000000000 -0.3395431168 0.0689924793 0.0000000000 0.0000000000 - 2.2830453817 0.0004891428 -0.6319413645 0.2602793107 0.0000000000 0.0000000000 -0.4356046359 0.1128895908 0.0000000000 0.0000000000 - 0.8490703600 -0.0005055118 -0.3717923282 0.2367424774 0.0000000000 0.0000000000 -0.2445346410 -0.0215336434 0.0000000000 0.0000000000 - 0.1896189412 0.0001917544 -0.0078124700 -0.7037552451 1.0000000000 0.0000000000 -0.0176080423 -0.4885175925 1.0000000000 0.0000000000 - 0.0590458267 -0.0000711837 0.0005957043 -0.4830773513 0.0000000000 1.0000000000 0.0038180642 -0.5990452444 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 34205.8807706528 0.0007327188 0.0001943796 -0.0000558389 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5705.2071864975 0.0048710223 0.0012962263 -0.0003727797 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1400.9000355114 0.0230910203 0.0062095461 -0.0017849346 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 411.6831259844 0.0874748743 0.0243401409 -0.0070274320 0.0000000000 0.0000000000 -0.0020435691 0.0004608501 0.0000000000 0.0000000000 - 135.3586299298 0.2480782614 0.0758718633 -0.0220186781 0.0000000000 0.0000000000 -0.0098284202 0.0024034582 0.0000000000 0.0000000000 - 48.5277674751 0.4375690658 0.1694258836 -0.0503252964 0.0000000000 0.0000000000 -0.0454264531 0.0103657478 0.0000000000 0.0000000000 - 18.4574862413 0.3157185815 0.1896317701 -0.0584489572 0.0000000000 0.0000000000 -0.1542320032 0.0386846044 0.0000000000 0.0000000000 - 7.0951187369 0.0349093715 -0.1561350675 0.0519518554 0.0000000000 0.0000000000 -0.3498959381 0.0835955571 0.0000000000 0.0000000000 - 2.7255967144 0.0007868340 -0.6418259851 0.2969196408 0.0000000000 0.0000000000 -0.4363611647 0.1290968861 0.0000000000 0.0000000000 - 1.0416239959 -0.0006880967 -0.3592395770 0.2542270212 0.0000000000 0.0000000000 -0.2203688566 -0.0396529577 0.0000000000 0.0000000000 - 0.2679494348 0.0002658227 -0.0069544727 -0.7342316576 1.0000000000 0.0000000000 -0.0131604244 -0.5256989764 1.0000000000 0.0000000000 - 0.0814723628 -0.0000897664 0.0000537394 -0.4823523926 0.0000000000 1.0000000000 0.0021025311 -0.5604030966 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 36978.0006282670 -0.0007882716 -0.0002130577 0.0000647974 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 6222.2481694120 -0.0051771150 -0.0014042239 0.0004276889 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1534.4538912185 -0.0244536132 -0.0067044703 0.0020403295 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 450.9238919748 -0.0925205949 -0.0263118610 0.0080502303 0.0000000000 0.0000000000 -0.0023114207 0.0005787895 0.0000000000 0.0000000000 - 147.9232376649 -0.2603320996 -0.0817937127 0.0251613391 0.0000000000 0.0000000000 -0.0110744755 0.0029302708 0.0000000000 0.0000000000 - 52.8962236804 -0.4459248734 -0.1800960112 0.0569273568 0.0000000000 0.0000000000 -0.0514807115 0.0130835082 0.0000000000 0.0000000000 - 20.0317880911 -0.2973279703 -0.1864541939 0.0613716013 0.0000000000 0.0000000000 -0.1716941092 0.0469534420 0.0000000000 0.0000000000 - 7.7131122202 -0.0245287918 0.2031306430 -0.0738571235 0.0000000000 0.0000000000 -0.3732355043 0.1006399940 0.0000000000 0.0000000000 - 2.9844774777 -0.0023042412 0.6642552121 -0.3477214528 0.0000000000 0.0000000000 -0.4305581327 0.1364700825 0.0000000000 0.0000000000 - 1.1549719893 0.0014070660 0.3025676551 -0.2237894266 0.0000000000 0.0000000000 -0.1767432863 -0.0764816331 0.0000000000 0.0000000000 - 0.3417880814 -0.0005342995 0.0006613566 0.7764969105 1.0000000000 0.0000000000 -0.0060298501 -0.5504601345 1.0000000000 0.0000000000 - 0.1040262651 0.0001624777 0.0012215196 0.4569656329 0.0000000000 1.0000000000 0.0003271252 -0.5191181650 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 43116.7172343791 0.0007730597 -0.0002123479 0.0000672395 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7082.1673578265 0.0052570195 -0.0014494275 0.0004599971 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1715.6275383850 0.0252958095 -0.0070506620 0.0022334067 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 498.2117432579 0.0966015002 -0.0279836798 0.0089283399 0.0000000000 0.0000000000 -0.0025280039 0.0006830870 0.0000000000 0.0000000000 - 162.0462756704 0.2714940023 -0.0872956329 0.0279726273 0.0000000000 0.0000000000 -0.0122585511 0.0034185387 0.0000000000 0.0000000000 - 57.5633179334 0.4540530344 -0.1903753835 0.0630562214 0.0000000000 0.0000000000 -0.0575128029 0.0158200681 0.0000000000 0.0000000000 - 21.6195597517 0.2805583500 -0.1820266755 0.0626266086 0.0000000000 0.0000000000 -0.1899219376 0.0551163883 0.0000000000 0.0000000000 - 8.2917257402 0.0157911511 0.2559566728 -0.0993256380 0.0000000000 0.0000000000 -0.3975202657 0.1178364339 0.0000000000 0.0000000000 - 3.2044042431 0.0036134328 0.6851219839 -0.4018617372 0.0000000000 0.0000000000 -0.4219856265 0.1353291071 0.0000000000 0.0000000000 - 1.2170240277 -0.0020726487 0.2416950948 -0.1592676863 0.0000000000 0.0000000000 -0.1356765817 -0.1271234105 0.0000000000 0.0000000000 - 0.4039700245 0.0008423916 -0.0069738855 0.8175488469 1.0000000000 0.0000000000 0.0006566296 -0.5644015152 1.0000000000 0.0000000000 - 0.1249906733 -0.0002378905 0.0024023008 0.4114888816 0.0000000000 1.0000000000 -0.0009601988 -0.4712031290 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 46364.8344532030 0.0008184364 -0.0002280158 0.0000744063 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 7706.7898113396 0.0054783617 -0.0015324266 0.0005015335 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1877.5451692936 0.0262477090 -0.0074240583 0.0024230800 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 545.7287407389 0.1001230552 -0.0294838852 0.0097073844 0.0000000000 0.0000000000 -0.0027461074 0.0007848141 0.0000000000 0.0000000000 - 177.2908959787 0.2798008585 -0.0918074467 0.0303344403 0.0000000000 0.0000000000 -0.0132763202 0.0038538083 0.0000000000 0.0000000000 - 62.8967566592 0.4581526631 -0.1981397130 0.0680013180 0.0000000000 0.0000000000 -0.0625171637 0.0182320502 0.0000000000 0.0000000000 - 23.5441169015 0.2677215656 -0.1777057334 0.0631957627 0.0000000000 0.0000000000 -0.2041393264 0.0620073474 0.0000000000 0.0000000000 - 9.0326811369 0.0106407066 0.2956230199 -0.1209002135 0.0000000000 0.0000000000 -0.4143068471 0.1319770088 0.0000000000 0.0000000000 - 3.4989881952 0.0043383301 0.6939360980 -0.4432412739 0.0000000000 0.0000000000 -0.4107049745 0.1291981811 0.0000000000 0.0000000000 - 1.2944154598 -0.0024408099 0.2012193128 -0.0872175034 0.0000000000 0.0000000000 -0.1087289175 -0.1795956787 0.0000000000 0.0000000000 - 0.4597935393 0.0010574389 -0.0118044292 0.8393540477 1.0000000000 0.0000000000 0.0044892009 -0.5671711751 1.0000000000 0.0000000000 - 0.1452937050 -0.0002882406 0.0030417630 0.3658485618 0.0000000000 1.0000000000 -0.0015760776 -0.4254457201 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar TZVP-ALL-PADE - 2 - 1 0 1 12 5 4 - 53072.8297062878 0.0007941425 -0.0002240280 0.0000748195 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8898.5866473512 0.0052889972 -0.0014977931 0.0005018392 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2155.9132467432 0.0256852736 -0.0073548393 0.0024566617 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 622.2299227662 0.0989332649 -0.0294812429 0.0099393098 0.0000000000 0.0000000000 -0.0027433029 0.0008170301 0.0000000000 0.0000000000 - 201.1659177255 0.2786462711 -0.0925348417 0.0313023547 0.0000000000 0.0000000000 -0.0134329689 0.0040333465 0.0000000000 0.0000000000 - 71.1579472025 0.4592775456 -0.2010213397 0.0707758312 0.0000000000 0.0000000000 -0.0636580890 0.0193733027 0.0000000000 0.0000000000 - 26.5980018913 0.2694532726 -0.1813760699 0.0661947452 0.0000000000 0.0000000000 -0.2085598634 0.0657449676 0.0000000000 0.0000000000 - 10.2137137203 0.0105356188 0.3039220653 -0.1287172743 0.0000000000 0.0000000000 -0.4214027465 0.1412356088 0.0000000000 0.0000000000 - 3.9720621706 0.0044532395 0.7006538383 -0.4686337493 0.0000000000 0.0000000000 -0.4060028434 0.1270698508 0.0000000000 0.0000000000 - 1.4539972779 -0.0025226750 0.1895810330 -0.0487460947 0.0000000000 0.0000000000 -0.0981265591 -0.2131809278 0.0000000000 0.0000000000 - 0.5293705047 0.0011246747 -0.0136173212 0.8447511774 1.0000000000 0.0000000000 0.0056716141 -0.5665305364 1.0000000000 0.0000000000 - 0.1690528118 -0.0003035245 0.0032997478 0.3442490945 0.0000000000 1.0000000000 -0.0017347653 -0.3971352648 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-ALL-BLYP - 1 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 -# -H DZVP-ALL-BLYP - 2 - 1 0 0 5 2 - 47.6766821949 -0.0043584463 0.0000000000 - 7.2138252786 -0.0280413054 0.0000000000 - 1.6553477814 -0.1607911988 0.0000000000 - 0.4620756821 -0.2616974130 0.0000000000 - 0.1633279056 -0.6663250351 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -################################################################################ -# -# TZVP basis sets for allelectron calculations optimized for the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -O TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 8664.6907364270 -0.0010398418 0.0002426467 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1304.2944310248 -0.0079828203 0.0018962898 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 295.9693605095 -0.0406371136 0.0096067682 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 82.2047238380 -0.1536198678 0.0392806838 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 25.1299697483 -0.4014912128 0.1153729549 0.0000000000 0.0000000000 -0.0218982495 0.0000000000 0.0000000000 - 8.1128473457 -0.4659531883 0.2128198124 0.0000000000 0.0000000000 -0.0836678585 0.0000000000 0.0000000000 - 2.5105499839 -0.0915561133 -0.0513764869 0.0000000000 0.0000000000 -0.2995070193 0.0000000000 0.0000000000 - 0.7657968411 0.0075189734 -0.7008547943 1.0000000000 0.0000000000 -0.4814704278 1.0000000000 0.0000000000 - 0.2109431242 -0.0018090393 -0.3792651362 0.0000000000 1.0000000000 -0.3804918653 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F TZVP-ALL-BLYP - 2 - 1 0 1 9 4 3 - 11534.0506179760 -0.0009798237 0.0002305539 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1736.4518540745 -0.0075252319 0.0018012871 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 393.7045510622 -0.0384982409 0.0091753398 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 108.8690799446 -0.1483161618 0.0381319658 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 32.9489612499 -0.4001274801 0.1157679180 0.0000000000 0.0000000000 -0.0219498202 0.0000000000 0.0000000000 - 10.5255415538 -0.4733020735 0.2166396110 0.0000000000 0.0000000000 -0.0867958235 0.0000000000 0.0000000000 - 3.2533274751 -0.0924284355 -0.0553420468 0.0000000000 0.0000000000 -0.3063025367 0.0000000000 0.0000000000 - 0.9849075495 0.0071803551 -0.7013315907 1.0000000000 0.0000000000 -0.4827220806 1.0000000000 0.0000000000 - 0.2674718721 -0.0017014451 -0.3775933468 0.0000000000 1.0000000000 -0.3732467322 0.0000000000 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -################################################################################ -# -# 6-31G* basis sets for allelectron calculations -# -################################################################################ -# -H 6-31G* - 2 - 1 0 0 3 1 - 18.7311369600 0.0334946043 - 2.8253943650 0.2347269535 - 0.6401216923 0.8137573262 - 2 0 0 1 1 - 0.1612777588 1.0000000000 -# -He 6-31G* - 2 - 1 0 0 3 1 - 38.4216340000 0.0237660000 - 5.7780300000 0.1546790000 - 1.2417740000 0.4696300000 - 2 0 0 1 1 - 0.2979640000 1.0000000000 -# -Li 6-31G* - 4 - 1 0 0 6 1 - 642.4189150000 0.0021426078 - 96.7985153000 0.0162088715 - 22.0911212000 0.0773155725 - 6.2010702500 0.2457860520 - 1.9351176800 0.4701890040 - 0.6367357890 0.3454708450 - 2 0 1 3 1 1 - 2.3249184080 -0.0350917459 0.0089415080 - 0.6324303556 -0.1912328440 0.1410094640 - 0.0790534347 1.0839878000 0.9453636950 - 3 0 1 1 1 1 - 0.0359619718 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2000000000 1.0000000000 -# -Be 6-31G* - 4 - 1 0 0 6 1 - 1264.5856900000 0.0019447576 - 189.9368060000 0.0148350520 - 43.1590890000 0.0720905463 - 12.0986627000 0.2371541500 - 3.8063232200 0.4691986520 - 1.2728903000 0.3565202280 - 2 0 1 3 1 1 - 3.1964630980 -0.1126487290 0.0559801998 - 0.7478133038 -0.2295064090 0.2615506110 - 0.2199663302 1.1869167700 0.7939723390 - 3 0 1 1 1 1 - 0.0823099007 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -B 6-31G* - 4 - 1 0 0 6 1 - 2068.8822500000 0.0018662746 - 310.6495700000 0.0142514817 - 70.6830330000 0.0695516185 - 19.8610803000 0.2325729330 - 6.2993048400 0.4670787120 - 2.1270269700 0.3634314400 - 2 0 1 3 1 1 - 4.7279710710 -0.1303937970 0.0745975799 - 1.1903377360 -0.1307889510 0.3078466770 - 0.3594116829 1.1309444800 0.7434568340 - 3 0 1 1 1 1 - 0.1267512469 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C 6-31G* - 4 - 1 0 0 6 1 - 3047.5248800000 0.0018347371 - 457.3695180000 0.0140373228 - 103.9486850000 0.0688426222 - 29.2101553000 0.2321844430 - 9.2866629600 0.4679413480 - 3.1639269600 0.3623119850 - 2 0 1 3 1 1 - 7.8682723500 -0.1193324200 0.0689990666 - 1.8812885400 -0.1608541520 0.3164239610 - 0.5442492580 1.1434564400 0.7443082910 - 3 0 1 1 1 1 - 0.1687144782 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -N 6-31G* - 4 - 1 0 0 6 1 - 4173.5114600000 0.0018347722 - 627.4579110000 0.0139946270 - 142.9020930000 0.0685865518 - 40.2343293000 0.2322408730 - 12.8202129000 0.4690699480 - 4.3904370100 0.3604551990 - 2 0 1 3 1 1 - 11.6263618600 -0.1149611820 0.0675797439 - 2.7162798070 -0.1691174790 0.3239072960 - 0.7722183966 1.1458519500 0.7408951400 - 3 0 1 1 1 1 - 0.2120314975 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O 6-31G* - 4 - 1 0 0 6 1 - 5484.6716600000 0.0018310744 - 825.2349460000 0.0139501722 - 188.0469580000 0.0684450781 - 52.9645000000 0.2327143360 - 16.8975704000 0.4701928980 - 5.7996353400 0.3585208530 - 2 0 1 3 1 1 - 15.5396162500 -0.1107775490 0.0708742682 - 3.5999335860 -0.1480262620 0.3397528390 - 1.0137617500 1.1307670100 0.7271585770 - 3 0 1 1 1 1 - 0.2700058226 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F 6-31G* - 4 - 1 0 0 6 1 - 7001.7130900000 0.0018196169 - 1051.3660900000 0.0139160796 - 239.2856900000 0.0684053245 - 67.3974453000 0.2331857600 - 21.5199573000 0.4712674390 - 7.4031013000 0.3566185460 - 2 0 1 3 1 1 - 20.8479528000 -0.1085069750 0.0716287243 - 4.8083083400 -0.1464516580 0.3459121030 - 1.3440698600 1.1286885800 0.7224699570 - 3 0 1 1 1 1 - 0.3581513930 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Ne 6-31G* - 4 - 1 0 0 6 1 - 8425.8515300000 0.0018843480 - 1268.5194000000 0.0143368994 - 289.6214140000 0.0701096233 - 81.8590040000 0.2373732660 - 26.2515079000 0.4730071260 - 9.0947205100 0.3484012410 - 2 0 1 3 1 1 - 26.5321310000 -0.1071182870 0.0719095885 - 6.1017550100 -0.1461638210 0.3495133720 - 1.6962715300 1.1277735000 0.7199405120 - 3 0 1 1 1 1 - 0.4458187000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -Na 6-31G* - 5 - 1 0 0 6 1 - 9993.2000000000 0.0019376600 - 1499.8900000000 0.0148070000 - 341.9510000000 0.0727055000 - 94.6796000000 0.2526290000 - 29.7345000000 0.4932420000 - 10.0063000000 0.3131690000 - 2 0 1 6 1 1 - 150.9630000000 -0.0035420800 0.0050016600 - 35.5878000000 -0.0439588000 0.0355109000 - 11.1683000000 -0.1097520000 0.1428250000 - 3.9020100000 0.1873980000 0.3386200000 - 1.3817700000 0.6466990000 0.4515790000 - 0.4663820000 0.3060580000 0.2732710000 - 3 0 1 3 1 1 - 0.4979660000 -0.2485030000 -0.0230225000 - 0.0843529000 -0.1317040000 0.9503590000 - 0.0666350000 1.2335200000 0.0598579000 - 4 0 1 1 1 1 - 0.0259544000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Mg 6-31G* - 5 - 1 0 0 6 1 - 11722.8000000000 0.0019778300 - 1759.9300000000 0.0151140000 - 400.8460000000 0.0739108000 - 112.8070000000 0.2491910000 - 35.9997000000 0.4879280000 - 12.1828000000 0.3196620000 - 2 0 1 6 1 1 - 189.1800000000 -0.0032371700 0.0049281300 - 45.2119000000 -0.0410079000 0.0349888000 - 14.3563000000 -0.1126000000 0.1407250000 - 5.1388600000 0.1486330000 0.3336420000 - 1.9065200000 0.6164970000 0.4449400000 - 0.7058870000 0.3648290000 0.2692540000 - 3 0 1 3 1 1 - 0.9293400000 -0.2122900000 -0.0224192000 - 0.2690350000 -0.1079850000 0.1922710000 - 0.1173790000 1.1758400000 0.8461810000 - 4 0 1 1 1 1 - 0.0421061000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1750000000 1.0000000000 -# -Al 6-31G* - 5 - 1 0 0 6 1 - 13983.1000000000 0.0019426700 - 2098.7500000000 0.0148599000 - 477.7050000000 0.0728494000 - 134.3600000000 0.2468300000 - 42.8709000000 0.4872580000 - 14.5189000000 0.3234960000 - 2 0 1 6 1 1 - 239.6680000000 -0.0029261900 0.0046028500 - 57.4419000000 -0.0374083000 0.0331990000 - 18.2859000000 -0.1144870000 0.1362820000 - 6.5991400000 0.1156350000 0.3304760000 - 2.4904900000 0.6125950000 0.4491460000 - 0.9445450000 0.3937990000 0.2657040000 - 3 0 1 3 1 1 - 1.2779000000 -0.2276060000 -0.0175126000 - 0.3975900000 0.0014458300 0.2445330000 - 0.1600950000 1.0927900000 0.8049340000 - 4 0 1 1 1 1 - 0.0556577000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3250000000 1.0000000000 -# -Si 6-31G* - 5 - 1 0 0 6 1 - 16115.9000000000 0.0019594800 - 2425.5800000000 0.0149288000 - 553.8670000000 0.0728478000 - 156.3400000000 0.2461300000 - 50.0683000000 0.4859140000 - 17.0178000000 0.3250020000 - 2 0 1 6 1 1 - 292.7180000000 -0.0027809400 0.0044382600 - 69.8731000000 -0.0357146000 0.0326679000 - 22.3363000000 -0.1149850000 0.1347210000 - 8.1503900000 0.0935634000 0.3286780000 - 3.1345800000 0.6030170000 0.4496400000 - 1.2254300000 0.4189590000 0.2613720000 - 3 0 1 3 1 1 - 1.7273800000 -0.2446300000 -0.0177951000 - 0.5729220000 0.0043157200 0.2535390000 - 0.2221920000 1.0981800000 0.8006690000 - 4 0 1 1 1 1 - 0.0778369000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P 6-31G* - 5 - 1 0 0 6 1 - 19413.3000000000 0.0018516000 - 2909.4200000000 0.0142062000 - 661.3640000000 0.0699995000 - 185.7590000000 0.2400790000 - 59.1943000000 0.4847620000 - 20.0310000000 0.3352000000 - 2 0 1 6 1 1 - 339.4780000000 -0.0027821700 0.0045646200 - 81.0101000000 -0.0360499000 0.0336936000 - 25.8780000000 -0.1166310000 0.1397550000 - 9.4522100000 0.0968328000 0.3393620000 - 3.6656600000 0.6144180000 0.4509210000 - 1.4674600000 0.4037980000 0.2385860000 - 3 0 1 3 1 1 - 2.1562300000 -0.2529230000 -0.0177653000 - 0.7489970000 0.0328517000 0.2740580000 - 0.2831450000 1.0812500000 0.7854210000 - 4 0 1 1 1 1 - 0.0998317000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S 6-31G* - 5 - 1 0 0 6 1 - 21917.1000000000 0.0018692400 - 3301.4900000000 0.0142303000 - 754.1460000000 0.0696962000 - 212.7110000000 0.2384870000 - 67.9896000000 0.4833070000 - 23.0515000000 0.3380740000 - 2 0 1 6 1 1 - 423.7350000000 -0.0023767700 0.0040610100 - 100.7100000000 -0.0316930000 0.0306813000 - 32.1599000000 -0.1133170000 0.1304520000 - 11.8079000000 0.0560900000 0.3272050000 - 4.6311000000 0.5922550000 0.4528510000 - 1.8702500000 0.4550060000 0.2560420000 - 3 0 1 3 1 1 - 2.6158400000 -0.2503740000 -0.0145105000 - 0.9221670000 0.0669570000 0.3102630000 - 0.3412870000 1.0545100000 0.7544830000 - 4 0 1 1 1 1 - 0.1171670000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl 6-31G* - 5 - 1 0 0 6 1 - 25180.1000000000 0.0018329600 - 3780.3500000000 0.0140342000 - 860.4740000000 0.0690974000 - 242.1450000000 0.2374520000 - 77.3349000000 0.4830340000 - 26.2470000000 0.3398560000 - 2 0 1 6 1 1 - 491.7650000000 -0.0022973900 0.0039894000 - 116.9840000000 -0.0307137000 0.0303177000 - 37.4153000000 -0.1125280000 0.1298800000 - 13.7834000000 0.0450163000 0.3279510000 - 5.4521500000 0.5893530000 0.4535270000 - 2.2258800000 0.4652060000 0.2521540000 - 3 0 1 3 1 1 - 3.1864900000 -0.2518270000 -0.0142993000 - 1.1442700000 0.0615890000 0.3235720000 - 0.4203770000 1.0601800000 0.7435070000 - 4 0 1 1 1 1 - 0.1426570000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar 6-31G* - 5 - 1 0 0 6 1 - 28348.3000000000 0.0018252600 - 4257.6200000000 0.0139686000 - 969.8570000000 0.0687073000 - 273.2630000000 0.2362040000 - 87.3695000000 0.4822140000 - 29.6867000000 0.3420430000 - 2 0 1 6 1 1 - 575.8910000000 -0.0021597200 0.0038066500 - 136.8160000000 -0.0290775000 0.0292305000 - 43.8098000000 -0.1108270000 0.1264670000 - 16.2094000000 0.0276999000 0.3235100000 - 6.4608400000 0.5776130000 0.4548960000 - 2.6511400000 0.4886880000 0.2566300000 - 3 0 1 3 1 1 - 3.8602800000 -0.2555920000 -0.0159197000 - 1.4137300000 0.0378066000 0.3246460000 - 0.5166460000 1.0805600000 0.7439900000 - 4 0 1 1 1 1 - 0.1738880000 1.0000000000 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PADE (LDA) -# exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H SZV-GTH-PADE - 1 - 1 0 0 4 1 - 8.3744350009 -0.0238943732 - 1.8058681460 -0.1397943259 - 0.4852531032 -0.2530970874 - 0.1658235797 -0.6955307423 -# -H DZV-GTH-PADE - 1 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 -# -H DZV-GTH-PADE-CONFINED - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 -# -H DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 8.3744350009 -0.0238943732 0.0000000000 - 1.8058681460 -0.1397943259 0.0000000000 - 0.4852531032 -0.2530970874 0.0000000000 - 0.1658235797 -0.6955307423 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-PADE-CONFINED - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380594 0.0000000000 - 1.8058681460 -0.1333808815 0.0000000000 - 0.4852531032 -0.3995678166 0.0000000000 - 0.1658235797 -0.5531027153 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-PADE - 1 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 -# -He DZVP-GTH-PADE - 2 - 1 0 0 4 2 - 10.9449874915 -0.0753847695 0.0000000000 - 2.7220103814 -0.2478759473 0.0000000000 - 0.7380855468 -0.4844314598 0.0000000000 - 0.2044485380 -0.3633328585 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-PADE - 1 - 1 0 0 6 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 -# -Li DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 9.0645724591 0.1412707699 -0.0257336579 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3479418841 0.2767295609 -0.0520596034 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4344377059 0.4501408198 -0.1264254986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4969595308 0.2616803664 -0.1023799272 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729934685 0.0116600998 0.5635942604 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264321968 -0.0038582262 0.5289910438 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-PADE - 1 - 1 0 0 6 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 -# -Be DZVP-GTH-PADE - 1 - 1 0 1 6 3 3 - 16.1605993866 0.1059191045 -0.0252247893 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2781849385 0.3141963412 -0.0592178229 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7429504166 0.4327229195 -0.1590666667 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0050808492 0.2646169070 -0.0970095401 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765058796 0.0128470696 0.5606449178 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580428345 -0.0034490257 0.5479193518 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 2.8854072190 0.1420734374 0.0000000000 -0.0759818266 0.0000000000 - 0.8566811318 -0.0083272998 0.0000000000 -0.2508295957 0.0000000000 - 0.2712977126 -0.6707128588 0.0000000000 -0.4610302659 0.0000000000 - 0.0826097889 -0.4241240913 1.0000000000 -0.4419902640 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 4.3362505404 0.1490793580 -0.0878122158 - 1.2881820646 -0.0292634544 -0.2775568334 - 0.4037764944 -0.6882043984 -0.4712287175 - 0.1187878168 -0.3964423560 -0.4058040746 -# -C DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 4.3362505404 0.1490793580 0.0000000000 -0.0878122158 0.0000000000 - 1.2881820646 -0.0292634544 0.0000000000 -0.2775568334 0.0000000000 - 0.4037764944 -0.6882043984 0.0000000000 -0.4712287175 0.0000000000 - 0.1187878168 -0.3964423560 1.0000000000 -0.4058040746 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -C DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 4.9036932712 0.1231402806 0.0000000000 -0.0710058771 0.0000000000 - 1.6574324667 0.0678620439 0.0000000000 -0.2265440401 0.0000000000 - 0.5592463507 -0.5108450721 0.0000000000 -0.4459711159 0.0000000000 - 0.1992045030 -0.6156990839 1.0000000000 -0.4501432808 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 6.1527081270 0.1506293354 -0.0950596846 - 1.8236453987 -0.0360069142 -0.2918844594 - 0.5676671941 -0.6942003416 -0.4739047963 - 0.1628232875 -0.3878973877 -0.3893444095 -# -N DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 6.1527081270 0.1506293354 0.0000000000 -0.0950596846 0.0000000000 - 1.8236453987 -0.0360069142 0.0000000000 -0.2918844594 0.0000000000 - 0.5676671941 -0.6942003416 0.0000000000 -0.4739047963 0.0000000000 - 0.1628232875 -0.3878973877 1.0000000000 -0.3893444095 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 8.3044042305 0.1510163077 -0.0995678047 - 2.4579452461 -0.0393193874 -0.3011430914 - 0.7597363524 -0.6971729792 -0.4750852730 - 0.2136387585 -0.3841125601 -0.3798775565 -# -O DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 8.3044042305 0.1510163077 0.0000000000 -0.0995678047 0.0000000000 - 2.4579452461 -0.0393193874 0.0000000000 -0.3011430914 0.0000000000 - 0.7597363524 -0.6971729792 0.0000000000 -0.4750852730 0.0000000000 - 0.2136387585 -0.3841125601 1.0000000000 -0.3798775565 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-PADE-CONFINED - 2 - 2 0 1 4 2 2 - 8.8580368553 0.1363369629 0.0000000000 -0.0886958138 0.0000000000 - 2.7922584694 0.0206593813 0.0000000000 -0.2694541227 0.0000000000 - 0.9068691246 -0.6094274296 0.0000000000 -0.4594270880 0.0000000000 - 0.2872216831 -0.5022915093 1.0000000000 -0.4103120494 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 10.7079864789 0.1525178335 -0.1028649155 - 3.1757211287 -0.0450362306 -0.3085266108 - 0.9750975998 -0.6987425203 -0.4757649137 - 0.2701247513 -0.3801470840 -0.3724955108 -# -F DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 10.7079864789 0.1525178335 0.0000000000 -0.1028649155 0.0000000000 - 3.1757211287 -0.0450362306 0.0000000000 -0.3085266108 0.0000000000 - 0.9750975998 -0.6987425203 0.0000000000 -0.4757649137 0.0000000000 - 0.2701247513 -0.3801470840 1.0000000000 -0.3724955108 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne SZV-GTH-PADE - 1 - 2 0 1 4 1 1 - 13.7594457910 0.1483426269 -0.1044040672 - 4.0425314051 -0.0356303947 -0.3108896070 - 1.2355194419 -0.7010725739 -0.4760215931 - 0.3367033579 -0.3841124763 -0.3721573833 -# -Ne DZVP-GTH-PADE - 2 - 2 0 1 4 2 2 - 13.7594457910 0.1483426269 0.0000000000 -0.1044040672 0.0000000000 - 4.0425314051 -0.0356303947 0.0000000000 -0.3108896070 0.0000000000 - 1.2355194419 -0.7010725739 0.0000000000 -0.4760215931 0.0000000000 - 0.3367033579 -0.3841124763 1.0000000000 -0.3721573833 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na SZV-GTH-PADE - 1 - 2 0 1 6 2 1 - 17.6699685720 -0.1362341108 0.0270952595 0.0791962955 - 6.9071803380 -0.0645881804 0.0098743015 0.2184099565 - 2.6099085380 0.3866064317 -0.0737148250 0.3764868181 - 0.9649711690 0.5971408467 -0.2186736173 0.3922334703 - 0.3400394180 0.1756759463 -0.0301109343 0.1808450956 - 0.0432486776 -0.0017104609 1.0388873735 0.0057698929 -# -Na DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 17.6699685720 -0.1362341108 0.0270952595 0.0000000000 0.0791962955 0.0000000000 0.0000000000 - 6.9071803380 -0.0645881804 0.0098743015 0.0000000000 0.2184099565 0.0000000000 0.0000000000 - 2.6099085380 0.3866064317 -0.0737148250 0.0000000000 0.3764868181 0.0000000000 0.0000000000 - 0.9649711690 0.5971408467 -0.2186736173 0.0000000000 0.3922334703 0.0000000000 0.0000000000 - 0.3400394180 0.1756759463 -0.0301109343 0.0000000000 0.1808450956 1.0000000000 0.0000000000 - 0.0432486776 -0.0017104609 1.0388873735 1.0000000000 0.0057698929 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 2 0 1 6 3 3 - 28.4908976858 -0.0662610173 0.0164990227 0.0000000000 0.0464488574 0.0000000000 0.0000000000 - 11.7286146019 -0.1706220696 0.0374304317 0.0000000000 0.1664817432 0.0000000000 0.0000000000 - 4.4446432719 0.2494471473 -0.0517267282 0.0000000000 0.3580892342 0.0000000000 0.0000000000 - 1.6070987233 0.6423276770 -0.2647575784 0.0000000000 0.4356677176 0.0000000000 0.0000000000 - 0.5690818481 0.2933445091 -0.0948604830 0.0000000000 0.2229690408 1.0000000000 0.0000000000 - 0.0763499358 -0.0002712350 1.0630089581 1.0000000000 0.0085994850 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Mg DZVP-GTH-PADE-q2 - 2 - 3 0 0 4 2 - 2.9198644211 -0.0025733539 0.0000000000 - 0.8049484892 0.2058124895 0.0000000000 - 0.1126554966 -0.6457766724 0.0000000000 - 0.0413625487 -0.4747074468 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -Al DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 0.9504243929 0.2820110253 0.0000000000 0.0257292971 0.0000000000 - 0.2947542270 -0.2787298974 0.0000000000 -0.2527939401 0.0000000000 - 0.1124473777 -0.7495145975 0.0000000000 -0.5124792729 0.0000000000 - 0.0396013464 -0.1646066141 1.0000000000 -0.3831309239 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 0.9659628623 0.2842778097 0.0000000000 0.0340618641 0.0000000000 - 0.3438400556 -0.1449517389 0.0000000000 -0.2054970468 0.0000000000 - 0.1485207596 -0.6897086501 0.0000000000 -0.4772801180 0.0000000000 - 0.0719529320 -0.3389750810 1.0000000000 -0.4170196265 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.2032422345 0.3290350445 0.0474539126 - 0.4688409786 -0.2533118323 -0.2594473573 - 0.1679863234 -0.7870946277 -0.5440929303 - 0.0575619526 -0.1909898479 -0.3624010364 -# -Si DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.2032422345 0.3290350445 0.0000000000 0.0474539126 0.0000000000 - 0.4688409786 -0.2533118323 0.0000000000 -0.2594473573 0.0000000000 - 0.1679863234 -0.7870946277 0.0000000000 -0.5440929303 0.0000000000 - 0.0575619526 -0.1909898479 1.0000000000 -0.3624010364 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 4 2 2 - 1.2283393137 0.3224377170 0.0000000000 0.0594606114 0.0000000000 - 0.5501858147 -0.1360087627 0.0000000000 -0.2102673957 0.0000000000 - 0.2104840660 -0.7254143349 0.0000000000 -0.5133271944 0.0000000000 - 0.0912235796 -0.3482519842 1.0000000000 -0.4108824626 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.4961048190 0.3653028603 0.0816119465 - 0.7168717560 -0.2125795312 -0.2627452850 - 0.2411410649 -0.8136062969 -0.5627188034 - 0.0803403985 -0.2362293752 -0.3691372243 -# -P DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.4961048190 0.3653028603 0.0000000000 0.0816119465 0.0000000000 - 0.7168717560 -0.2125795312 0.0000000000 -0.2627452850 0.0000000000 - 0.2411410649 -0.8136062969 0.0000000000 -0.5627188034 0.0000000000 - 0.0803403985 -0.2362293752 1.0000000000 -0.3691372243 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S SZV-GTH-PADE - 1 - 3 0 1 4 1 1 - 1.8379557070 0.3832201009 0.1221451195 - 1.0358088377 -0.1682229539 -0.2752006797 - 0.3298020165 -0.8258487331 -0.5729080701 - 0.1073546335 -0.2832847829 -0.3825524954 -# -S DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 1.8379557070 0.3832201009 0.0000000000 0.1221451195 0.0000000000 - 1.0358088377 -0.1682229539 0.0000000000 -0.2752006797 0.0000000000 - 0.3298020165 -0.8258487331 0.0000000000 -0.5729080701 0.0000000000 - 0.1073546335 -0.2832847829 1.0000000000 -0.3825524954 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787841491 0.0000000000 0.1555383208 0.0000000000 - 1.3787736290 -0.1239706468 0.0000000000 -0.2931737153 0.0000000000 - 0.4264909846 -0.8298219996 0.0000000000 -0.5781090940 0.0000000000 - 0.1366672601 -0.3175034120 1.0000000000 -0.3901119426 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-PADE - 2 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -Ar TEST-highangular-GTH-PADE - 3 - 3 0 1 4 2 2 - 2.6436290990 0.3737616862 0.0000000000 0.1735201807 0.0000000000 - 1.6948961534 -0.0996561183 0.0000000000 -0.3100928733 0.0000000000 - 0.5231108387 -0.8315195659 0.0000000000 -0.5807563784 0.0000000000 - 0.1663306775 -0.3339930421 1.0000000000 -0.3879330018 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 - 3 0 5 1 1 1 1 1 1 1 - 2.0000000000 1.0000000000 1.0 1.0 1.0 1.0 1.0 -# -K DZVP-GTH-PADE - 2 - 3 0 1 6 3 3 - 4.9094498551 0.3409782009 -0.0718544684 0.0000000000 -0.0383589744 0.0000000000 0.0000000000 - 3.7798462116 -0.7275665906 0.1645679593 0.0000000000 -0.0185547112 0.0000000000 0.0000000000 - 1.2616687398 0.2421667415 -0.0492186533 0.0000000000 0.3499301423 0.0000000000 0.0000000000 - 0.5208676931 0.7973211939 -0.3638537086 0.0000000000 0.5271250194 0.0000000000 0.0000000000 - 0.1977138661 0.2181209543 -0.0636674785 0.0000000000 0.2616666463 1.0000000000 0.0000000000 - 0.0313945665 -0.0006704360 1.0746760317 1.0000000000 0.0081708337 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-PADE-CONFINED - 2 - 3 0 1 6 3 3 - 5.0562599816 0.2799518601 -0.0650771209 0.0000000000 -0.0324181496 0.0000000000 0.0000000000 - 3.7408592301 -0.6649216195 0.1655178754 0.0000000000 -0.0267570689 0.0000000000 0.0000000000 - 1.2850539206 0.2238370548 -0.0537305354 0.0000000000 0.3397270753 0.0000000000 0.0000000000 - 0.5337655981 0.7974284526 -0.3684242774 0.0000000000 0.5266222265 0.0000000000 0.0000000000 - 0.2033806513 0.2347131143 -0.1192800271 0.0000000000 0.2729583365 1.0000000000 0.0000000000 - 0.0366378947 -0.0006397374 1.1060765731 1.0000000000 0.0099036017 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.614864 a.u. (DZV) -# -Ca DZVP-GTH-PADE-q10 DZVP-GTH-PADE - 2 - 3 0 1 4 3 2 - 2.8976614522 0.6350314914 0.2038750228 0.0000000000 0.1518240054 0.0000000000 - 1.4766172782 -0.6715522195 -0.2579542636 0.0000000000 -0.5771864343 0.0000000000 - 0.4495737541 -0.8068315347 -0.4282041397 0.0000000000 -0.6174577485 0.0000000000 - 0.0520990913 -0.0145128759 1.1194316117 1.0000000000 -0.0373205562 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -# Scandium -# -# Z(nuc) = 21 -# Z(eff) = 11 -# E(ref) = -46.447044 a.u. -# -Sc DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.6177243131 -0.0025816821 0.0020846187 0.0000000000 -0.0990370320 0.0000000000 0.0417638000 -0.0265577865 - 3.5261707573 -0.4535887309 0.1333741760 0.0000000000 0.0830531204 0.0000000000 0.1794321279 -0.1237289932 - 1.3475088268 0.5851881107 -0.2044293970 0.0000000000 0.5068532353 0.0000000000 0.3071566485 -0.2111871137 - 0.5296968643 0.6915603927 -0.4643940847 0.0000000000 0.4818000644 0.0000000000 0.3729120547 -0.2265277705 - 0.1812303900 0.0523300246 0.1894325403 0.0000000000 0.0896287007 1.0000000000 0.3594956734 0.1297694309 - 0.0515699896 -0.0005424240 0.9922288961 1.0000000000 -0.0048406883 0.0000000000 0.1446776127 0.8641342523 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.906922 a.u. -# -Ti DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8662560704 -0.0142007165 0.0051486133 0.0000000000 -0.1058111845 0.0000000000 0.0536511054 -0.0316785505 - 3.8950658856 -0.4494837964 0.1327129568 0.0000000000 0.1048087858 0.0000000000 0.1933632803 -0.1267950119 - 1.5117853291 0.6143981202 -0.2143014467 0.0000000000 0.5160204236 0.0000000000 0.3290345604 -0.2122564864 - 0.5932516463 0.6730966953 -0.4565151952 0.0000000000 0.4704168448 0.0000000000 0.3780068197 -0.2097541935 - 0.2029490001 0.0494956907 0.2060441001 0.0000000000 0.0790813703 1.0000000000 0.3303452351 0.2356257943 - 0.0570083591 -0.0007722992 0.9803815034 1.0000000000 -0.0040175351 0.0000000000 0.1067632616 0.8133941640 -# -# r(cov) = 2.494 a.u. -# E(ref) = -57.768017 a.u. -# -Ti DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 7.9054508950 -0.0089866342 0.0033403228 0.0000000000 -0.1044805862 0.0000000000 0.0524477349 -0.0208282688 - 3.9606136239 -0.4508141066 0.1442719748 0.0000000000 0.0963354612 0.0000000000 0.1891993776 -0.0904000412 - 1.5621587965 0.5637837175 -0.2125114543 0.0000000000 0.4935065359 0.0000000000 0.3209566467 -0.1191689233 - 0.6278375325 0.6987976039 -0.4744456374 0.0000000000 0.4799614577 0.0000000000 0.3684022594 -0.2436747742 - 0.2253690150 0.0716873095 0.0753192189 0.0000000000 0.0995748325 1.0000000000 0.3365998900 0.0009608049 - 0.0725661163 -0.0018693598 1.0806476083 1.0000000000 -0.0043939777 0.0000000000 0.1049021142 0.9691386629 -# -# Vanadium -# -# Z(nuc) = 23 -# Z(eff) = 13 -# E(ref) = -71.188765 a.u. -# -V DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 7.8747524263 -0.0443841418 0.0126347723 0.0000000000 -0.1144265054 0.0000000000 0.0651523717 -0.0186113262 - 4.0933440615 -0.4317842194 0.1208086573 0.0000000000 0.1421671368 0.0000000000 0.2101756320 -0.0735897040 - 1.6384502186 0.6727841327 -0.2278558403 0.0000000000 0.5251937993 0.0000000000 0.3407334498 -0.0858251101 - 0.6438497632 0.6346678975 -0.4409702916 0.0000000000 0.4484462388 0.0000000000 0.3767018108 -0.2121800208 - 0.2206224245 0.0418256229 0.2306573940 0.0000000000 0.0670590120 1.0000000000 0.3023326440 0.0291442397 - 0.0614716642 -0.0007065154 0.9629588869 1.0000000000 -0.0031794120 0.0000000000 0.0836085023 0.9675641584 -# -# Chromium -# -# Z(nuc) = 24 -# Z(eff) = 14 -# E(ref) = -86.421763 a.u. -# -Cr DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.4980218808 -0.0608783001 0.0160558551 0.0000000000 -0.0906220888 0.0000000000 0.0912009861 -0.0448527735 - 4.3332768421 -0.4362254023 0.1136246368 0.0000000000 0.1247923043 0.0000000000 0.1856901245 -0.0956642574 - 1.8357623166 0.6983227560 -0.2164316105 0.0000000000 0.5242992155 0.0000000000 0.3171108663 -0.1613201508 - 0.7086266315 0.6277540640 -0.3811547378 0.0000000000 0.4531101254 0.0000000000 0.3686546467 -0.1825467055 - 0.2325535793 0.0471147492 0.1539908695 0.0000000000 0.0676061963 1.0000000000 0.3250452914 0.0506894382 - 0.0621290391 -0.0023417403 0.9943414586 1.0000000000 -0.0037177277 0.0000000000 0.1425114774 0.9264839944 -# -# Manganese -# -# Z(nuc) = 25 -# Z(eff) = 15 -# E(ref) = -103.693822 a.u. -# -Mn DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2162644620 -0.1392987047 0.0379745482 0.0000000000 -0.0706781641 0.0000000000 0.1231824621 -0.0271916197 - 4.3995038116 -0.3474284933 0.1026238058 0.0000000000 0.1421129189 0.0000000000 0.2003862748 -0.0616392441 - 1.9735860720 0.7276920861 -0.2459044301 0.0000000000 0.5304230993 0.0000000000 0.3396356204 -0.0508758521 - 0.7747355100 0.5917173669 -0.4104364589 0.0000000000 0.4289471268 0.0000000000 0.3764537252 -0.2226457142 - 0.2621680644 0.0446992498 0.2379188342 0.0000000000 0.0557678273 1.0000000000 0.2677240676 0.0808460497 - 0.0708470020 -0.0024642409 0.9512627458 1.0000000000 -0.0025525092 0.0000000000 0.0617409278 0.9529259336 -# -# Iron -# -# Z(nuc) = 26 -# Z(eff) = 16 -# E(ref) = -123.167637 a.u. -# -Fe DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.3176581765 -0.2221260103 0.0571340867 0.0000000000 -0.0835047401 0.0000000000 0.1328616119 -0.0265786973 - 4.4422592901 -0.2065484249 0.0659015546 0.0000000000 0.2224692471 0.0000000000 0.2337033217 -0.0640748896 - 1.9537149970 0.7710412303 -0.2695445185 0.0000000000 0.5334951260 0.0000000000 0.3480430202 -0.0427943670 - 0.7755476397 0.5063505210 -0.3754221317 0.0000000000 0.3763681502 0.0000000000 0.3564479505 -0.2349902890 - 0.2667047888 0.0299286713 0.2874114014 0.0000000000 0.0390767933 1.0000000000 0.2392969951 0.1437613614 - 0.0730205366 -0.0015070313 0.9166672323 1.0000000000 -0.0012748470 0.0000000000 0.0495086684 0.9263257056 -# -# -# Cobalt -# -# Z(nuc) = 27 -# Z(eff) = 17 -# E(ref) = -145.074726 a.u. -# -Co DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 8.2259784105 -0.3348828014 0.0839161925 0.0000000000 -0.0575730412 0.0000000000 0.1703306058 -0.0329647329 - 4.0899376713 0.0273051456 0.0043597020 0.0000000000 0.3114547257 0.0000000000 0.2731993143 -0.0646674934 - 1.7906737831 0.8008414138 -0.3063471909 0.0000000000 0.5288889096 0.0000000000 0.3481942056 -0.0406024695 - 0.7202346272 0.3743034819 -0.3094552251 0.0000000000 0.2922852722 0.0000000000 0.3268542552 -0.2546151534 - 0.2531395288 0.0119133243 0.3681678234 0.0000000000 0.0193344238 1.0000000000 0.1983580019 0.2591729030 - 0.0724847250 -0.0002875656 0.8518740079 1.0000000000 -0.0000074411 0.0000000000 0.0347706125 0.8655847940 -# -# Nickel -# -# Z(nuc) = 28 -# Z(eff) = 18 -# E(ref) = -169.014868 a.u. (DZV) -# -Ni SZV-GTH-PADE-q18 SZV-GTH-PADE - 1 - 3 0 2 6 2 1 1 - 9.1083628918 -0.3318472282 0.0814757465 -0.0734890997 0.1546631104 - 4.7077006381 0.0215195281 0.0083255182 0.3143433748 0.2793018964 - 2.0075563311 0.7820035505 -0.2919821887 0.5321470345 0.3572041353 - 0.7991545346 0.3981367371 -0.3174059212 0.3004714229 0.3257021539 - 0.2801233689 0.0110672576 0.3537517680 0.0204262431 0.1980609814 - 0.0777183285 0.0003240675 0.8632205228 0.0000512651 0.0349659775 -# -Ni SZV-GTH-PADE-CONFINED-q18 SZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 1 1 - 9.1839262940 -0.3194864695 0.0820798088 -0.0753895848 0.1482345528 - 4.8715988710 -0.0166115410 0.0216589790 0.2902126119 0.2678833452 - 2.1295830130 0.7470874340 -0.2893085485 0.5183042283 0.3474007726 - 0.8692986192 0.4468007103 -0.3470085291 0.3282859990 0.3267208363 - 0.3160013087 0.0241429107 0.2421486666 0.0331477696 0.2129571216 - 0.0996764017 -0.0007297350 0.9538524021 -0.0007168330 0.0399879500 -# -Ni DZV-GTH-PADE-q18 DZV-GTH-PADE - 1 - 3 0 2 6 3 2 2 - 9.1083628918 -0.3318472282 0.0814757465 0.0000000000 -0.0734890997 0.0000000000 0.1546631104 -0.0270446181 - 4.7077006381 0.0215195281 0.0083255182 0.0000000000 0.3143433748 0.0000000000 0.2793018964 -0.0621439339 - 2.0075563311 0.7820035505 -0.2919821887 0.0000000000 0.5321470345 0.0000000000 0.3572041353 -0.0346035868 - 0.7991545346 0.3981367371 -0.3174059212 0.0000000000 0.3004714229 0.0000000000 0.3257021539 -0.2542426351 - 0.2801233689 0.0110672576 0.3537517680 0.0000000000 0.0204262431 1.0000000000 0.1980609814 0.2437546148 - 0.0777183285 0.0003240675 0.8632205228 1.0000000000 0.0000512651 0.0000000000 0.0349659775 0.8783250274 -# -Ni DZV-GTH-PADE-CONFINED-q18 DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 3 2 2 - 9.1839262940 -0.3194864695 0.0820798088 0.0000000000 -0.0753895848 0.0000000000 0.1482345528 -0.0303971456 - 4.8715988710 -0.0166115410 0.0216589790 0.0000000000 0.2902126119 0.0000000000 0.2678833452 -0.0724968085 - 2.1295830130 0.7470874340 -0.2893085485 0.0000000000 0.5183042283 0.0000000000 0.3474007726 -0.0383232476 - 0.8692986192 0.4468007103 -0.3470085291 0.0000000000 0.3282859990 0.0000000000 0.3267208363 -0.2746023312 - 0.3160013087 0.0241429107 0.2421486666 0.0000000000 0.0331477696 1.0000000000 0.2129571216 0.2181292551 - 0.0996764017 -0.0007297350 0.9538524021 1.0000000000 -0.0007168330 0.0000000000 0.0399879500 0.8850545821 -# -# Z(nuc) = 28 -# Z(eff) = 10 -# E(ref) = -36.954230 a.u. -# -Ni DZV-GTH-PADE-q10 - 1 - 3 0 2 6 2 2 2 - 5.2465385132 -0.0195686939 0.0000000000 0.0016517420 0.0000000000 0.2741056767 -0.0137577062 - 2.6090644689 0.0813873400 0.0000000000 -0.0052396301 0.0000000000 0.3543794794 -0.0268890369 - 1.1046166843 -0.2728677440 0.0000000000 0.0619959272 0.0000000000 0.3296854386 0.0126199016 - 0.4448692089 -0.0688949785 0.0000000000 -0.0614220277 0.0000000000 0.2335185166 -0.3679775516 - 0.1687659415 0.6206874931 0.0000000000 -0.2903889111 1.0000000000 0.0992461972 0.4117542785 - 0.0576654368 0.5625306587 1.0000000000 -0.7554832177 0.0000000000 0.0101944431 0.7852149041 -# -# Copper -# -# Z(nuc) = 29 -# Z(eff) = 11 -# E(ref) = -47.922396 a.u. -# -Cu DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 5.7799826780 -0.0137622398 0.0000000000 -0.0019325638 0.0000000000 0.2572828355 -0.0100377492 - 2.9223072565 0.0624852089 0.0000000000 0.0066529976 0.0000000000 0.3370459629 -0.0172155062 - 1.2410860367 -0.2101042076 0.0000000000 -0.0486904400 0.0000000000 0.3219866164 0.0080455917 - 0.4926826906 -0.1147109815 0.0000000000 0.0379720404 0.0000000000 0.2528381981 -0.2353878212 - 0.1789330672 0.5404419433 0.0000000000 0.2206564191 1.0000000000 0.1448314035 0.0049310905 - 0.0561739570 0.6479193925 1.0000000000 0.8303966635 0.0000000000 0.0314382917 1.0108918979 -# -# Zinc -# -# Z(nuc) = 30 -# Z(eff) = 12 -# E(ref) = -60.408339 a.u. -# -Zn DZV-GTH-PADE - 1 - 3 0 2 6 2 2 2 - 6.4206423601 -0.0159961492 0.0000000000 -0.0017007517 0.0000000000 0.2738774540 -0.0086808361 - 3.2164545624 0.0700921695 0.0000000000 0.0057876549 0.0000000000 0.3543101613 -0.0259525057 - 1.3637346905 -0.2332431465 0.0000000000 -0.0557262454 0.0000000000 0.3285180198 0.0317203087 - 0.5481563712 -0.1137154667 0.0000000000 0.0463783393 0.0000000000 0.2334531038 -0.3651680612 - 0.2053011443 0.5909100816 0.0000000000 0.2629520047 1.0000000000 0.1017295445 0.3530864382 - 0.0662102782 0.6085540919 1.0000000000 0.7908150346 0.0000000000 0.0108701745 0.8289022633 -# -# r(cov) = 2.362 a.u. -# E(ref) = -60.299849 a.u. -# -Zn DZV-GTH-PADE-CONFINED - 1 - 3 0 2 6 2 2 2 - 6.4635610128 -0.0174178283 0.0000000000 0.0014889091 0.0000000000 0.2661076361 -0.0172911104 - 3.3087913561 0.0729496060 0.0000000000 -0.0053382185 0.0000000000 0.3453918347 -0.0353171901 - 1.4436868426 -0.2102985944 0.0000000000 0.0544382687 0.0000000000 0.3206623881 0.0094335277 - 0.6045470598 -0.1788671076 0.0000000000 -0.0164095173 0.0000000000 0.2357873353 -0.3686660487 - 0.2390582336 0.5149852625 0.0000000000 -0.2811557323 1.0000000000 0.1164010142 0.3573346078 - 0.0857774784 0.7053938257 1.0000000000 -0.7792591266 0.0000000000 0.0149561710 0.8225277665 -# -# Z(nuc) = 35 -# Z(eff) = 7 -# E(ref) = -13.399562 a.u. -# -Br DZVP-GTH-PADE - 2 - 4 0 1 6 2 2 - 3.1292582762 0.1580383222 0.0000000000 -0.0227993689 0.0000000000 - 2.0410191811 -0.5451938775 0.0000000000 -0.0920733298 0.0000000000 - 0.8302017350 0.1080068318 0.0000000000 0.1803022828 0.0000000000 - 0.3973439755 0.6925896761 0.0000000000 0.4347908141 0.0000000000 - 0.1725496378 0.4230867305 0.0000000000 0.4234285104 0.0000000000 - 0.0696797072 0.0332389489 1.0000000000 0.1406796525 1.0000000000 - 4 2 2 1 1 - 0.3620000000 1.0000000000 -# -# Yttrium -# -# Z(nuc) = 39 -# Z(eff) = 11 -# E(ref) = -38.220903 a.u. (DZV) -# -Y SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.8428845299 0.0803324138 -0.0266188717 0.0134161241 -0.0016439813 - 2.7619481977 -0.6392520852 0.2386709814 -0.1893880809 -0.0012258216 - 1.1534752103 0.4260952519 -0.1749784343 0.4372433962 0.1854518520 - 0.4724776609 0.8755246609 -0.5963031281 0.6173916742 0.3755995103 - 0.1689866773 0.0824597184 0.1334866382 0.1503112301 0.4711505916 - 0.0490946914 -0.0003667507 1.0516399914 -0.0061616659 0.2624412351 -# -Y SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.8513817096 0.0798606067 -0.0279472583 0.0137177365 -0.0014643321 - 2.7616577921 -0.6382967169 0.2509901785 -0.1927451959 -0.0030943144 - 1.1844670938 0.3929099619 -0.1729550553 0.4168976599 0.1811003704 - 0.4898256283 0.8878410454 -0.6035125417 0.6214526828 0.3711873238 - 0.1795686728 0.1040199200 0.0270233339 0.1694869546 0.4764905487 - 0.0573407217 -0.0015793010 1.1284469161 -0.0059902205 0.2444820548 -# -Y DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.8428845299 0.0803324138 -0.0266188717 0.0000000000 0.0134161241 0.0000000000 -0.0016439813 0.0000000000 - 2.7619481977 -0.6392520852 0.2386709814 0.0000000000 -0.1893880809 0.0000000000 -0.0012258216 0.0000000000 - 1.1534752103 0.4260952519 -0.1749784343 0.0000000000 0.4372433962 0.0000000000 0.1854518520 0.0000000000 - 0.4724776609 0.8755246609 -0.5963031281 0.0000000000 0.6173916742 0.0000000000 0.3755995103 1.0000000000 - 0.1689866773 0.0824597184 0.1334866382 0.0000000000 0.1503112301 1.0000000000 0.4711505916 0.0000000000 - 0.0490946914 -0.0003667507 1.0516399914 1.0000000000 -0.0061616659 0.0000000000 0.2624412351 0.0000000000 -# -Y DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.8513817096 0.0798606067 -0.0279472583 0.0000000000 0.0137177365 0.0000000000 -0.0014643321 0.0000000000 - 2.7616577921 -0.6382967169 0.2509901785 0.0000000000 -0.1927451959 0.0000000000 -0.0030943144 0.0000000000 - 1.1844670938 0.3929099619 -0.1729550553 0.0000000000 0.4168976599 0.0000000000 0.1811003704 0.0000000000 - 0.4898256283 0.8878410454 -0.6035125417 0.0000000000 0.6214526828 0.0000000000 0.3711873238 1.0000000000 - 0.1795686728 0.1040199200 0.0270233339 0.0000000000 0.1694869546 1.0000000000 0.4764905487 0.0000000000 - 0.0573407217 -0.0015793010 1.1284469161 1.0000000000 -0.0059902205 0.0000000000 0.2444820548 0.0000000000 -# -# Zirconium -# -# Z(nuc) = 40 -# Z(eff) = 12 -# E(ref) = -46.893180 a.u. (DZV) -# -Zr SZV-GTH-PADE - 1 - 4 0 2 6 2 1 1 - 7.6857477291 0.0921982715 -0.0300916002 0.0146645208 -0.0028305635 - 2.8983441504 -0.7069142736 0.2663213129 -0.2102277970 0.0073835576 - 1.2697609208 0.5009909419 -0.2139641740 0.4771534202 0.2198586769 - 0.5172494858 0.8658642938 -0.6004758231 0.6141472939 0.4200820229 - 0.1837156188 0.0697098809 0.1712660028 0.1280872093 0.4495790932 - 0.0544846775 -0.0001210510 1.0314604844 -0.0061029355 0.1822139319 -# -Zr SZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 2 1 1 - 7.6907307864 0.0918380423 -0.0320131875 0.0151438658 -0.0025460744 - 2.8994679368 -0.7065066090 0.2831559477 -0.2148939669 0.0047430657 - 1.3083923278 0.4616304054 -0.2132614049 0.4535119288 0.2123619968 - 0.5389907155 0.8834077941 -0.6128847036 0.6213717566 0.4126795546 - 0.1971440852 0.0929467894 0.0453994877 0.1490106611 0.4547421602 - 0.0656808473 -0.0016305751 1.1255334296 -0.0064460597 0.1726337227 -# -Zr DZV-GTH-PADE - 1 - 4 0 2 6 3 2 2 - 7.6857477291 0.0921982715 -0.0300916002 0.0000000000 0.0146645208 0.0000000000 -0.0028305635 0.0000000000 - 2.8983441504 -0.7069142736 0.2663213129 0.0000000000 -0.2102277970 0.0000000000 0.0073835576 0.0000000000 - 1.2697609208 0.5009909419 -0.2139641740 0.0000000000 0.4771534202 0.0000000000 0.2198586769 0.0000000000 - 0.5172494858 0.8658642938 -0.6004758231 0.0000000000 0.6141472939 0.0000000000 0.4200820229 1.0000000000 - 0.1837156188 0.0697098809 0.1712660028 0.0000000000 0.1280872093 1.0000000000 0.4495790932 0.0000000000 - 0.0544846775 -0.0001210510 1.0314604844 1.0000000000 -0.0061029355 0.0000000000 0.1822139319 0.0000000000 -# -Zr DZV-GTH-PADE-CONFINED - 1 - 4 0 2 6 3 2 2 - 7.6907307864 0.0918380423 -0.0320131875 0.0000000000 0.0151438658 0.0000000000 -0.0025460744 0.0000000000 - 2.8994679368 -0.7065066090 0.2831559477 0.0000000000 -0.2148939669 0.0000000000 0.0047430657 0.0000000000 - 1.3083923278 0.4616304054 -0.2132614049 0.0000000000 0.4535119288 0.0000000000 0.2123619968 0.0000000000 - 0.5389907155 0.8834077941 -0.6128847036 0.0000000000 0.6213717566 0.0000000000 0.4126795546 1.0000000000 - 0.1971440852 0.0929467894 0.0453994877 0.0000000000 0.1490106611 1.0000000000 0.4547421602 0.0000000000 - 0.0656808473 -0.0016305751 1.1255334296 1.0000000000 -0.0064460597 0.0000000000 0.1726337227 0.0000000000 -# -# Platinum -# -# Z(nuc) = 78 -# Z(eff) = 18 -# E(ref) = -120.876931 a.u. (DZV) -# -Pt SZV-GTH-PADE - 1 - 5 0 2 5 2 1 1 - 3.8539902592 0.6550845009 -0.1051705366 0.1013168098 0.0757804127 - 1.7615287193 -0.8764031847 0.1401591199 -0.4564614080 -0.2980475179 - 0.7984755007 -0.5895118007 0.6070281980 -0.5905298499 -0.4267024585 - 0.3063995931 -0.0418859472 -0.2491931231 -0.0921404881 -0.4156575987 - 0.0905510437 0.0010007235 -1.0046330563 0.0002983670 -0.1378705014 -# -Pt DZV-GTH-PADE - 1 - 5 0 2 5 3 2 2 - 3.8539902592 0.6550845009 -0.1051705366 0.0000000000 0.1013168098 0.0000000000 0.0757804127 0.0000000000 - 1.7615287193 -0.8764031847 0.1401591199 0.0000000000 -0.4564614080 0.0000000000 -0.2980475179 0.0000000000 - 0.7984755007 -0.5895118007 0.6070281980 0.0000000000 -0.5905298499 0.0000000000 -0.4267024585 1.0000000000 - 0.3063995931 -0.0418859472 -0.2491931231 0.0000000000 -0.0921404881 1.0000000000 -0.4156575987 0.0000000000 - 0.0905510437 0.0010007235 -1.0046330563 1.0000000000 0.0002983670 0.0000000000 -0.1378705014 0.0000000000 -# -# r(cov) = 2.457 a.u. -# E(ref) = -120.704482 a.u. (DZV) -# -Pt SZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 2 1 1 - 3.8119175158 0.6811428125 -0.1098754333 0.1070703344 0.0816913963 - 1.8322303424 -0.8481780351 0.1224415322 -0.4203762499 -0.2816553083 - 0.8395270960 -0.6301940141 0.6208296307 -0.6135494498 -0.4250744523 - 0.3248710896 -0.0565770730 -0.1523972357 -0.1113673639 -0.4272240550 - 0.1034693582 0.0020421374 -1.0726205087 0.0007567030 -0.1392021184 -# -Pt DZV-GTH-PADE-CONFINED - 1 - 5 0 2 5 3 2 2 - 3.8119175158 0.6811428125 -0.1098754333 0.0000000000 0.1070703344 0.0000000000 0.0816913963 0.0000000000 - 1.8322303424 -0.8481780351 0.1224415322 0.0000000000 -0.4203762499 0.0000000000 -0.2816553083 0.0000000000 - 0.8395270960 -0.6301940141 0.6208296307 0.0000000000 -0.6135494498 0.0000000000 -0.4250744523 1.0000000000 - 0.3248710896 -0.0565770730 -0.1523972357 0.0000000000 -0.1113673639 1.0000000000 -0.4272240550 0.0000000000 - 0.1034693582 0.0020421374 -1.0726205087 1.0000000000 0.0007567030 0.0000000000 -0.1392021184 0.0000000000 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the BLYP -# (Becke-Lee-Yang-Parr) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -H DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 -# -H DZV-GTH-BLYP-CONFINED - 1 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 -# -H DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 8.5926819670 -0.0253743372 0.0000000000 - 1.8741624886 -0.1423057735 0.0000000000 - 0.5105244224 -0.2688793627 0.0000000000 - 0.1671584984 -0.6811381593 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -H DZVP-GTH-BLYP-CONFINED - 2 - 1 0 0 4 2 - 8.5926819670 -0.0295744132 0.0000000000 - 1.8741624886 -0.1366960483 0.0000000000 - 0.5105244224 -0.3996700661 0.0000000000 - 0.1671584984 -0.5535181527 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -He DZV-GTH-BLYP - 1 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 -# -He DZVP-GTH-BLYP - 2 - 1 0 0 4 2 - 11.1193917922 -0.0770450237 0.0000000000 - 2.7858130727 -0.2506337219 0.0000000000 - 0.7622149528 -0.4810430873 0.0000000000 - 0.2069465438 -0.3647148361 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -Li DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 -# -Li DZVP-GTH-BLYP - 2 - 1 0 1 6 3 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -Be DZV-GTH-BLYP - 1 - 1 0 0 6 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 -# -Be DZVP-GTH-BLYP - 1 - 1 0 1 6 3 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0000000000 0.0000000000 1.0000000000 -# -B DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 2.8461657736 0.1478743320 0.0000000000 -0.0780482479 0.0000000000 - 0.8351785230 -0.0200254137 0.0000000000 -0.2557970914 0.0000000000 - 0.2702560177 -0.6820892853 0.0000000000 -0.4542195946 0.0000000000 - 0.0805636848 -0.4080927351 1.0000000000 -0.4455266641 1.0000000000 - 3 2 2 1 1 - 0.4000000000 1.0000000000 -# -C DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 4.3451975957 0.1511172750 0.0000000000 -0.0883417890 0.0000000000 - 1.2765552224 -0.0330272512 0.0000000000 -0.2797032766 0.0000000000 - 0.4047139801 -0.6994401873 0.0000000000 -0.4686400677 0.0000000000 - 0.1166096360 -0.3842706677 1.0000000000 -0.4085514115 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -N DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 6.1514293421 0.1529382304 0.0000000000 -0.0952593918 0.0000000000 - 1.8080207176 -0.0415737876 0.0000000000 -0.2946953365 0.0000000000 - 0.5656159036 -0.7060780663 0.0000000000 -0.4740427661 0.0000000000 - 0.1593207770 -0.3734107042 1.0000000000 -0.3884930037 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -O DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 8.2783332000 0.1537128043 0.0000000000 -0.1000437084 0.0000000000 - 2.4319182697 -0.0468575728 0.0000000000 -0.3046718654 0.0000000000 - 0.7530401707 -0.7092306221 0.0000000000 -0.4764866041 0.0000000000 - 0.2084649705 -0.3678036990 1.0000000000 -0.3764915728 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -O DZVP-GTH-BLYP-CONFINED - 2 - 2 0 1 4 2 2 - 8.8354826103 0.1386860737 0.0000000000 -0.0892277038 0.0000000000 - 2.7621439773 0.0162775038 0.0000000000 -0.2724019359 0.0000000000 - 0.8984199177 -0.6272143534 0.0000000000 -0.4630551829 0.0000000000 - 0.2813539810 -0.4833352657 1.0000000000 -0.4046182936 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -F DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 10.7284760684 0.1539953252 0.0000000000 -0.1034591141 0.0000000000 - 3.1496622427 -0.0503062083 0.0000000000 -0.3116781877 0.0000000000 - 0.9671794608 -0.7107682323 0.0000000000 -0.4776960745 0.0000000000 - 0.2640315133 -0.3648266470 1.0000000000 -0.3688578623 1.0000000000 - 3 2 2 1 1 - 1.0000000000 1.0000000000 -# -Ne DZVP-GTH-BLYP - 2 - 2 0 1 4 2 2 - 13.5711021582 0.1528118547 0.0000000000 -0.1055093745 0.0000000000 - 3.9754062896 -0.0499228626 0.0000000000 -0.3161557844 0.0000000000 - 1.2121681091 -0.7116163527 0.0000000000 -0.4784388183 0.0000000000 - 0.3268420958 -0.3647465749 1.0000000000 -0.3648062165 1.0000000000 - 3 2 2 1 1 - 1.2000000000 1.0000000000 -# -Na DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0412394777 0.0000000000 0.0000000000 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.1340487332 0.0000000000 0.0000000000 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.3537211057 0.0000000000 0.0000000000 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.4486246648 0.0000000000 0.0000000000 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 0.2617452725 1.0000000000 0.0000000000 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0111532456 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1169000000 1.0000000000 -# -Mg DZVP-GTH-BLYP - 2 - 2 0 1 6 3 3 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0574690984 0.0000000000 0.0000000000 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.1834886260 0.0000000000 0.0000000000 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.3728084155 0.0000000000 0.0000000000 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.4211046995 0.0000000000 0.0000000000 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 0.1968486915 1.0000000000 0.0000000000 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0067129918 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -Al DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 0.9040202750 0.2819459889 0.0000000000 0.0202901873 0.0000000000 - 0.2716888904 -0.3565936829 0.0000000000 -0.2865844984 0.0000000000 - 0.1038208154 -0.7126726101 0.0000000000 -0.4993035494 0.0000000000 - 0.0361219503 -0.1315446458 1.0000000000 -0.3664719249 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Al DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 0.9188833080 0.2847922923 0.0000000000 0.0265971886 0.0000000000 - 0.3059227599 -0.2166908019 0.0000000000 -0.2493477448 0.0000000000 - 0.1405671989 -0.6528454698 0.0000000000 -0.4330290941 0.0000000000 - 0.0701003942 -0.3130607257 1.0000000000 -0.4145972860 1.0000000000 - 3 2 2 1 1 - 0.3000000000 1.0000000000 -# -Si DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.1607523260 0.3347731757 0.0000000000 0.0434283150 0.0000000000 - 0.4367408478 -0.3093572718 0.0000000000 -0.2863246710 0.0000000000 - 0.1596639467 -0.7662114250 0.0000000000 -0.5309372647 0.0000000000 - 0.0542076476 -0.1654691868 1.0000000000 -0.3502990755 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -Si DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 4 2 2 - 1.1846613412 0.3285317082 0.0000000000 0.0525302034 0.0000000000 - 0.4966320416 -0.1837395449 0.0000000000 -0.2375844983 0.0000000000 - 0.2018817867 -0.7175956794 0.0000000000 -0.4934742426 0.0000000000 - 0.0883185787 -0.3186166920 1.0000000000 -0.3999071137 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -P DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.4438479448 0.3786128496 0.0000000000 0.0768556482 0.0000000000 - 0.6655205239 -0.2651542911 0.0000000000 -0.2851732159 0.0000000000 - 0.2306279229 -0.8037940077 0.0000000000 -0.5540528446 0.0000000000 - 0.0761045314 -0.2088239606 1.0000000000 -0.3549348725 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -S DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 1.7644177483 0.4114656852 0.0000000000 0.1207217819 0.0000000000 - 0.9717752574 -0.2250656540 0.0000000000 -0.2949379210 0.0000000000 - 0.3174012156 -0.8265244883 0.0000000000 -0.5702721181 0.0000000000 - 0.1021260036 -0.2549919207 1.0000000000 -0.3673119254 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -Cl DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.1331287798 0.4248059842 0.0000000000 0.1653685236 0.0000000000 - 1.3235903746 -0.1892927953 0.0000000000 -0.3177398987 0.0000000000 - 0.4137876064 -0.8368579090 0.0000000000 -0.5798040681 0.0000000000 - 0.1308257425 -0.2914138536 1.0000000000 -0.3759941633 1.0000000000 - 3 2 2 1 1 - 0.7500000000 1.0000000000 -# -Ar DZVP-GTH-BLYP - 2 - 3 0 1 4 2 2 - 2.5545614018 0.4141718172 0.0000000000 0.1900119384 0.0000000000 - 1.6618834559 -0.1513194180 0.0000000000 -0.3348991938 0.0000000000 - 0.5128881676 -0.8416116448 0.0000000000 -0.5845220689 0.0000000000 - 0.1605817921 -0.3128170499 1.0000000000 -0.3771344877 1.0000000000 - 3 2 2 1 1 - 0.8500000000 1.0000000000 -# -K DZVP-GTH-BLYP - 2 - 3 0 1 6 3 3 - 4.7446150543 0.6776090858 -0.1330438947 0.0000000000 0.0442549261 0.0000000000 0.0000000000 - 4.0634061217 -1.0488085165 0.2215127842 0.0000000000 -0.1105968228 0.0000000000 0.0000000000 - 1.3597003283 0.1782277656 -0.0238079016 0.0000000000 0.3264615514 0.0000000000 0.0000000000 - 0.5555828915 0.8152922135 -0.3671176099 0.0000000000 0.5369026258 0.0000000000 0.0000000000 - 0.2069147328 0.2513051410 -0.0812211744 0.0000000000 0.2886757585 1.0000000000 0.0000000000 - 0.0314551108 -0.0007525995 1.0760313569 1.0000000000 0.0096972783 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -K DZVP-GTH-BLYP-CONFINED - 2 - 3 0 1 6 3 3 - 5.0541010987 0.3579755406 -0.0764703445 0.0000000000 0.0214294191 0.0000000000 0.0000000000 - 3.9172656623 -0.7279027742 0.1727468706 0.0000000000 -0.0903397463 0.0000000000 0.0000000000 - 1.3875920988 0.1617562448 -0.0280980511 0.0000000000 0.3167508594 0.0000000000 0.0000000000 - 0.5688300282 0.8136478071 -0.3703988041 0.0000000000 0.5367387047 0.0000000000 0.0000000000 - 0.2124883615 0.2680905299 -0.1358924595 0.0000000000 0.2992577807 1.0000000000 0.0000000000 - 0.0365517013 -0.0006990076 1.1057124282 1.0000000000 0.0115831023 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.0741000000 1.0000000000 -# -# Titanium -# -# Z(nuc) = 22 -# Z(eff) = 12 -# E(ref) = -57.936907 a.u. -# -Ti DZV-GTH-BLYP - 1 - 3 0 2 6 3 2 2 - 7.7577063940 -0.0020221836 0.0007040530 0.0000000000 -0.1128549787 0.0000000000 0.0514577128 -0.0296043049 - 3.9130950485 -0.4886848871 0.1358104132 0.0000000000 0.1055473912 0.0000000000 0.1904588963 -0.1242820460 - 1.5201082969 0.6401079822 -0.2125240090 0.0000000000 0.5200032209 0.0000000000 0.3308521630 -0.2103629080 - 0.5931432380 0.6699336988 -0.4587761894 0.0000000000 0.4712945273 0.0000000000 0.3789723974 -0.2097314556 - 0.2016337402 0.0458870927 0.2236504805 0.0000000000 0.0769848218 1.0000000000 0.3321693836 0.2301712912 - 0.0555239732 -0.0006070586 0.9681970919 1.0000000000 -0.0038977980 0.0000000000 0.1083505565 0.8189372496 -# -# Z(nuc) = 56 -# Z(eff) = 10 -# E(ref) = -25.242058 a.u. -# -Ba SZV-GTH-BLYP - 1 - 5 0 1 3 2 1 - 1.4209812500 -0.5031736249 -0.2251634082 -0.1405229393 - 0.3546440900 1.2590856152 0.8249457612 1.0335378927 - 0.0425115800 0.0618835363 -1.1709205133 0.1096101386 -# -################################################################################ -# -# DZVP basis sets optimized for the GTH pseudopotential and the PBE (Perdew- -# Burke-Ernzerhof, 1996) exchange-correlation functional -# -# Shared exponents (family basis sets) -# -################################################################################ -# -# Hydrogen -# -# Z(nuc) = 1 -# Z(eff) = 1 -# E(ref) = -0.387060 a.u. (DZV) -# -H DZV-GTH-PBE - 1 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 -# -H DZVP-GTH-PBE - 2 - 1 0 0 4 2 - 8.4486934208 -0.0290463773 0.0000000000 - 1.8581649215 -0.1327955318 0.0000000000 - 0.5076108225 -0.4061407363 0.0000000000 - 0.1673904511 -0.5490803703 1.0000000000 - 2 1 1 1 1 - 0.7000000000 1.0000000000 -# -# Carbon -# -# Z(nuc) = 6 -# Z(eff) = 4 -# E(ref) = -5.357012 a.u. (DZV) -# -C DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 4.3657614966 0.1476030280 0.0000000000 -0.0864171061 0.0000000000 - 1.2749626469 -0.0210014779 0.0000000000 -0.2743211800 0.0000000000 - 0.4052884311 -0.7098993929 0.0000000000 -0.4772572587 0.0000000000 - 0.1172717248 -0.3801259461 1.0000000000 -0.4035098365 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -# Nitrogen -# -# Z(nuc) = 7 -# Z(eff) = 5 -# E(ref) = -9.642007 a.u. (DZV) -# -N DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 6.1646187898 0.1507499417 0.0000000000 -0.0938164220 0.0000000000 - 1.8037211883 -0.0339053520 0.0000000000 -0.2912161121 0.0000000000 - 0.5658506122 -0.7128963473 0.0000000000 -0.4795028541 0.0000000000 - 0.1603297607 -0.3703029459 1.0000000000 -0.3849298984 1.0000000000 - 3 2 2 1 1 - 0.7000000000 1.0000000000 -# -# Oxygen -# -# Z(nuc) = 8 -# Z(eff) = 6 -# E(ref) = -15.773873 a.u. (DZV) -# -O DZVP-GTH-PBE - 2 - 2 0 1 4 2 2 - 8.2968917719 0.1521363234 0.0000000000 -0.0985730287 0.0000000000 - 2.4314066255 -0.0407682329 0.0000000000 -0.3018606942 0.0000000000 - 0.7547606612 -0.7133526943 0.0000000000 -0.4800913367 0.0000000000 - 0.2102342150 -0.3666620394 1.0000000000 -0.3745464613 1.0000000000 - 3 2 2 1 1 - 0.8000000000 1.0000000000 -# -# Magnesium -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -63.225154 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 2 0 1 6 3 3 - 28.2523693585 -0.0714106769 0.0169520109 0.0000000000 0.0508396337 0.0000000000 0.0000000000 - 11.3902578811 -0.1643154146 0.0358612451 0.0000000000 0.1704940251 0.0000000000 0.0000000000 - 4.2988917455 0.2636167334 -0.0572539076 0.0000000000 0.3626339588 0.0000000000 0.0000000000 - 1.5759918035 0.6448595194 -0.2521366266 0.0000000000 0.4306062033 0.0000000000 0.0000000000 - 0.5613579735 0.2752673720 -0.0973472023 0.0000000000 0.2152016385 1.0000000000 0.0000000000 - 0.0754606217 -0.0003305902 1.0641066589 1.0000000000 0.0081228668 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# all radii fixed to 0.18 -# -# Z(nuc) = 12 -# Z(eff) = 10 -# E(ref) = -62.588650 a.u. (DZV) -# -Mg DZV-GTH-PBE-q10-soft - 2 - 2 0 1 6 3 3 - 18.8104523828 -0.1661468987 0.0354167535 0.0000000000 0.0566689026 0.0000000000 0.0000000000 - 8.2318014002 -0.0567549189 0.0064682696 0.0000000000 0.2254152529 0.0000000000 0.0000000000 - 3.1566348611 0.4035375328 -0.0939726004 0.0000000000 0.4018442569 0.0000000000 0.0000000000 - 1.2110282519 0.6033695127 -0.2761377801 0.0000000000 0.3834403179 0.0000000000 0.0000000000 - 0.4518289787 0.1550065597 -0.0102084295 1.0000000000 0.1456919835 1.0000000000 0.0000000000 - 0.0733999314 -0.0006466925 1.0489008353 0.0000000000 0.0034002162 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1870000000 1.0000000000 -# -# Z(nuc) = 12 -# Z(eff) = 2 -# E(ref) = -0.826790 a.u. (DZV) -# -Mg DZVP-GTH-PBE-q2 - 2 - 3 0 0 4 2 - 1.4682667137 0.0219081251 0.0000000000 - 0.6661420794 0.1894369669 0.0000000000 - 0.1116164481 -0.6758108328 0.0000000000 - 0.0398960535 -0.4565650195 1.0000000000 - 3 1 1 1 1 - 0.2000000000 1.0000000000 -# -# Silicon -# -# Z(nuc) = 14 -# Z(eff) = 4 -# E(ref) = -3.739451 a.u. (DZV) -# -Si DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.1815290892 0.3214648125 0.0000000000 0.0458533253 0.0000000000 - 0.4454622072 -0.2454343061 0.0000000000 -0.2633419994 0.0000000000 - 0.1674585747 -0.7952663455 0.0000000000 -0.5433222352 0.0000000000 - 0.0564288769 -0.1828967955 1.0000000000 -0.3560783416 1.0000000000 - 3 2 2 1 1 - 0.4500000000 1.0000000000 -# -# Phosphorus -# -# Z(nuc) = 15 -# Z(eff) = 5 -# E(ref) = -6.396285 a.u. (DZV) -# -P DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.4802317376 0.3584488109 0.0000000000 0.0813818902 0.0000000000 - 0.6986713896 -0.1974902111 0.0000000000 -0.2594593013 0.0000000000 - 0.2410963537 -0.8300256683 0.0000000000 -0.5714822479 0.0000000000 - 0.0788943128 -0.2268703009 1.0000000000 -0.3611947554 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -# Sulfur -# -# Z(nuc) = 16 -# Z(eff) = 6 -# E(ref) = -10.064918 a.u. (DZV) -# -S DZVP-GTH-PBE - 2 - 3 0 1 4 2 2 - 1.8210130043 0.3787811739 0.0000000000 0.1262123760 0.0000000000 - 1.0326142421 -0.1527118831 0.0000000000 -0.2717532297 0.0000000000 - 0.3304499316 -0.8445546077 0.0000000000 -0.5856508153 0.0000000000 - 0.1058215004 -0.2742356178 1.0000000000 -0.3747165087 1.0000000000 - 3 2 2 1 1 - 0.6500000000 1.0000000000 -# -# Calcium -# -# Z(nuc) = 20 -# Z(eff) = 10 -# E(ref) = -36.615304 a.u. (DZV) -# -Ca DZVP-GTH-PBE-q10 DZVP-GTH-PBE - 2 - 3 0 1 4 3 2 - 2.8342212933 0.6441471192 0.2090958309 0.0000000000 0.1692254340 0.0000000000 - 1.4833415585 -0.6848623428 -0.2618151665 0.0000000000 -0.5926970057 0.0000000000 - 0.4519073282 -0.8089853788 -0.4137067900 0.0000000000 -0.6168657871 0.0000000000 - 0.0502772140 -0.0131335018 1.1126219713 1.0000000000 -0.0361141736 1.0000000000 - 3 2 2 1 1 - 0.1088000000 1.0000000000 -# -################################################################################ -# -# QS basis sets using as a guidance the results returned by -# http://www.emsl.pnl.gov/forms/basisform.html -# for BASIS="6-311++G(3df,3pd)" -# (i.e. a pretty good gaussian basis set) -# only polarisation / diffuse exponents are taken from this set -# since we use pseudos I took the basis sets optimized for the pseudos splitting of to TZV -# for the base part -# as they're not really family basis sets, they are not optimal for performance with QS -# TZVDD3DF3PD-GTH-BLYP -# triple zeta for the valence, difuse/difuse (i.e. ++) , 3 d 1 f / 3d 1p, optimized for GTH-BLYP pseudo -# -# -#Elements References -#-------- ---------- -#H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, -# J. Chem. Phys. 72, 650 (1980) -#Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). -#K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, -# J. Chem. Phys. 107, 5016 (1997). -#Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, -# R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). -#I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. -# 103, 1878 (1995) -#Elements References -#-------- ---------- -#H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) -#Elements Reference -#-------- ---------- -#H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 -# (1983). -# -H TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 0 4 3 - 8.5926819670 -0.0253743372 0.0000000000 0.0 - 1.8741624886 -0.1423057735 0.0000000000 0.0 - 0.5105244224 -0.2688793627 0.0000000000 1.0 - 0.1671584984 -0.6811381593 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 1.0000 1.0 - 1 0 0 1 1 - 0.0360 1.0 -# -He TZVDD3DF3PD-GTH-BLYP - 5 - 1 0 0 4 3 - 11.1193917922 -0.0770450237 0.0000000000 0.0 - 2.7858130727 -0.2506337219 0.0000000000 0.0 - 0.7622149528 -0.4810430873 0.0000000000 1.0 - 0.2069465438 -0.3647148361 1.0000000000 0.0 - 2 1 1 1 1 - 3.0000 1.0 - 2 1 1 1 1 - 0.7500 1.0 - 2 1 1 1 1 - 0.1875 1.0 - 3 2 2 1 1 - 2.0000 1.0 -# -Li TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 3 - 9.2302808251 0.1415242446 -0.0269136246 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 4.3944449344 0.2843546506 -0.0528260176 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.4510059930 0.4411787547 -0.1332651028 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 0.5085373954 0.2629872002 -0.0961377531 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.0767907273 0.0115877019 0.5683374551 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0261032845 -0.0035737781 0.5290064307 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 0.8000 1.0 - 3 2 2 1 1 - 0.2000 1.0 - 3 2 2 1 1 - 0.0500 1.0 - 4 3 3 1 1 - 0.1500 1.0 - 2 0 1 1 1 1 - 0.0074 1.0 1.0 -# -Be TZVDD3DF3PD-GTH-BLYP - 6 - 1 0 1 6 5 3 - 16.7422288908 0.0966449867 -0.0233351760 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 8.5397710546 0.3229144731 -0.0609785084 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 2.8008728446 0.4309094768 -0.1582208472 0.0000000000 0.0 0.0 0.0 0.0 0.0 - 1.0279668171 0.2665960365 -0.0996495616 0.0000000000 0.0 1.0 0.0 0.0 1.0 - 0.1816198908 0.0129440911 0.5661714027 0.0000000000 1.0 0.0 0.0 1.0 0.0 - 0.0575318884 -0.0033470492 0.5467939201 1.0000000000 0.0 0.0 1.0 0.0 0.0 - 3 2 2 1 1 - 1.02000 1.0 - 3 2 2 1 1 - 0.25500 1.0 - 3 2 2 1 1 - 0.06375 1.0 - 4 3 3 1 1 - 0.26000 1.0 - 2 0 1 1 1 1 - 0.0207 1.0 1.0 - -# -B TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 2.8461657736 0.1478743320 0.0000000000 0.0 -0.0780482479 0.0000000000 0.0 - 0.8351785230 -0.0200254137 0.0000000000 0.0 -0.2557970914 0.0000000000 0.0 - 0.2702560177 -0.6820892853 0.0000000000 1.0 -0.4542195946 0.0000000000 1.0 - 0.0805636848 -0.4080927351 1.0000000000 0.0 -0.4455266641 1.0000000000 0.0 - 3 2 2 1 1 - 1.60400 1.0 - 3 2 2 1 1 - 0.40100 1.0 - 3 2 2 1 1 - 0.10025 1.0 - 4 3 3 1 1 - 0.50000 1.0 - 2 0 1 1 1 1 - 0.03150 1.0 1.0 -# -C TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 4.3451975957 0.1511172750 0.0000000000 0.0 -0.0883417890 0.0000000000 0.0 - 1.2765552224 -0.0330272512 0.0000000000 0.0 -0.2797032766 0.0000000000 0.0 - 0.4047139801 -0.6994401873 0.0000000000 1.0 -0.4686400677 0.0000000000 1.0 - 0.1166096360 -0.3842706677 1.0000000000 0.0 -0.4085514115 1.0000000000 0.0 - 3 2 2 1 1 - 2.50400 1.0 - 3 2 2 1 1 - 0.62600 1.0 - 3 2 2 1 1 - 0.15650 1.0 - 4 3 3 1 1 - 0.80000 1.0 - 2 0 1 1 1 1 - 0.04380 1.0 1.0 - -# -N TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 6.1514293421 0.1529382304 0.0000000000 0.0 -0.0952593918 0.0000000000 0.0 - 1.8080207176 -0.0415737876 0.0000000000 0.0 -0.2946953365 0.0000000000 0.0 - 0.5656159036 -0.7060780663 0.0000000000 1.0 -0.4740427661 0.0000000000 1.0 - 0.1593207770 -0.3734107042 1.0000000000 0.0 -0.3884930037 1.0000000000 0.0 - 3 2 2 1 1 - 3.65200 1.0 - 3 2 2 1 1 - 0.91300 1.0 - 3 2 2 1 1 - 0.22825 1.0 - 4 3 3 1 1 - 1.00000 1.0 - 2 0 1 1 1 1 - 0.06390 1.0 1.0 -# -O TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 8.2783332000 0.1537128043 0.0000000000 0.0 -0.1000437084 0.0000000000 0.0 - 2.4319182697 -0.0468575728 0.0000000000 0.0 -0.3046718654 0.0000000000 0.0 - 0.7530401707 -0.7092306221 0.0000000000 1.0 -0.4764866041 0.0000000000 1.0 - 0.2084649705 -0.3678036990 1.0000000000 0.0 -0.3764915728 1.0000000000 0.0 - 3 2 2 1 1 - 5.16000 1.0 - 3 2 2 1 1 - 1.29200 1.0 - 3 2 2 1 1 - 0.33250 1.0 - 4 3 3 1 1 - 1.40000 1.0 - 2 0 1 1 1 1 - 0.08450 1.0 1.0 -# -F TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 10.7284760684 0.1539953252 0.0000000000 0.0 -0.1034591141 0.0000000000 0.0 - 3.1496622427 -0.0503062083 0.0000000000 0.0 -0.3116781877 0.0000000000 0.0 - 0.9671794608 -0.7107682323 0.0000000000 1.0 -0.4776960745 0.0000000000 1.0 - 0.2640315133 -0.3648266470 1.0000000000 0.0 -0.3688578623 1.0000000000 0.0 - 3 2 2 1 1 - 7.00000 1.0 - 3 2 2 1 1 - 1.75000 1.0 - 3 2 2 1 1 - 0.43750 1.0 - 4 3 3 1 1 - 1.85000 1.0 - 2 0 1 1 1 1 - 0.10760 1.0 1.0 -# -Ne TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 4 3 3 - 13.5711021582 0.1528118547 0.0000000000 0.0 -0.1055093745 0.0000000000 0.0 - 3.9754062896 -0.0499228626 0.0000000000 0.0 -0.3161557844 0.0000000000 0.0 - 1.2121681091 -0.7116163527 0.0000000000 1.0 -0.4784388183 0.0000000000 1.0 - 0.3268420958 -0.3647465749 1.0000000000 0.0 -0.3648062165 1.0000000000 0.0 - 3 2 2 1 1 - 9.21600 1.0 - 3 2 2 1 1 - 2.30400 1.0 - 3 2 2 1 1 - 0.57600 1.0 - 4 3 3 1 1 - 2.50000 1.0 - 2 0 1 1 1 1 - 0.13000 1.0 1.0 -# -Na TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 24.4106415968 -0.0437913152 0.0091786765 0.0000000000 0.0 0.0 0.0412394777 0.0000000000 0.0000000000 0.0 0.0 - 9.9296107008 -0.2028236387 0.0363180981 0.0000000000 0.0 0.0 0.1340487332 0.0000000000 0.0000000000 0.0 0.0 - 3.6565524838 0.2429179955 -0.0394753287 0.0000000000 0.0 0.0 0.3537211057 0.0000000000 0.0000000000 0.0 1.0 - 1.2695832879 0.6645538239 -0.2078727830 0.0000000000 0.0 1.0 0.4486246648 0.0000000000 0.0000000000 1.0 0.0 - 0.4165172455 0.2885738064 -0.0972810085 0.0000000000 1.0 0.0 0.2617452725 1.0000000000 0.0000000000 0.0 0.0 - 0.0447862002 -0.0015791358 1.0489993368 1.0000000000 0.0 0.0 0.0111532456 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.15000 1.0 - 2 0 1 1 1 1 - 0.00760 1.0 1.0 - -# -Mg TZVDD3DF3PD-GTH-BLYP - 6 - 2 0 1 6 5 5 - 26.6684192078 -0.0843827177 0.0209137976 0.0000000000 0.0 0.0 0.0574690984 0.0000000000 0.0000000000 0.0 0.0 - 10.6278914168 -0.1540012185 0.0328904567 0.0000000000 0.0 0.0 0.1834886260 0.0000000000 0.0000000000 0.0 0.0 - 4.0257536169 0.3069950002 -0.0656366632 0.0000000000 0.0 0.0 0.3728084155 0.0000000000 0.0000000000 1.0 0.0 - 1.4729826270 0.6341736453 -0.2789230951 0.0000000000 0.0 1.0 0.4211046995 0.0000000000 0.0000000000 0.0 1.0 - 0.5301398986 0.2463411075 -0.0573174800 0.0000000000 1.0 0.0 0.1968486915 1.0000000000 0.0000000000 0.0 0.0 - 0.0755213250 -0.0010479306 1.0561246927 1.0000000000 0.0 0.0 0.0067129918 0.0000000000 1.0000000000 0.0 0.0 - 3 2 2 1 1 - 0.70000 1.0 - 3 2 2 1 1 - 0.17500 1.0 - 3 2 2 1 1 - 0.04375 1.0 - 4 3 3 1 1 - 0.20000 1.0 - 2 0 1 1 1 1 - 0.01460 1.0 1.0 - -# -Al TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 0.9040202750 0.2819459889 0.0000000000 0.0 0.0202901873 0.0000000000 0.0 - 0.2716888904 -0.3565936829 0.0000000000 0.0 -0.2865844984 0.0000000000 0.0 - 0.1038208154 -0.7126726101 0.0000000000 1.0 -0.4993035494 0.0000000000 1.0 - 0.0361219503 -0.1315446458 1.0000000000 0.0 -0.3664719249 1.0000000000 0.0 - 3 2 2 1 1 - 1.30000 1.0 - 3 2 2 1 1 - 0.32500 1.0 - 3 2 2 1 1 - 0.08125 1.0 - 4 3 3 1 1 - 0.25000 1.0 - 2 0 1 1 1 1 - 0.03180 1.0 1.0 -# -Si TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.1607523260 0.3347731757 0.0000000000 0.0 0.0434283150 0.0000000000 0.0 - 0.4367408478 -0.3093572718 0.0000000000 0.0 -0.2863246710 0.0000000000 0.0 - 0.1596639467 -0.7662114250 0.0000000000 1.0 -0.5309372647 0.0000000000 1.0 - 0.0542076476 -0.1654691868 1.0000000000 0.0 -0.3502990755 1.0000000000 0.0 - 3 2 2 1 1 - 1.80000 1.0 - 3 2 2 1 1 - 0.45000 1.0 - 3 2 2 1 1 - 0.11250 1.0 - 4 3 3 1 1 - 0.32000 1.0 - 2 0 1 1 1 1 - 0.03310 1.0 1.0 -# -P TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.4438479448 0.3786128496 0.0000000000 0.0 0.0768556482 0.0000000000 0.0 - 0.6655205239 -0.2651542911 0.0000000000 0.0 -0.2851732159 0.0000000000 0.0 - 0.2306279229 -0.8037940077 0.0000000000 1.0 -0.5540528446 0.0000000000 1.0 - 0.0761045314 -0.2088239606 1.0000000000 0.0 -0.3549348725 1.0000000000 0.0 - 3 2 2 1 1 - 2.20000 1.0 - 3 2 2 1 1 - 0.55000 1.0 - 3 2 2 1 1 - 0.13750 1.0 - 4 3 3 1 1 - 0.45000 1.0 - 2 0 1 1 1 1 - 0.03480 1.0 1.0 -# -S TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 1.7644177483 0.4114656852 0.0000000000 0.0 0.1207217819 0.0000000000 0.0 - 0.9717752574 -0.2250656540 0.0000000000 0.0 -0.2949379210 0.0000000000 0.0 - 0.3174012156 -0.8265244883 0.0000000000 1.0 -0.5702721181 0.0000000000 1.0 - 0.1021260036 -0.2549919207 1.0000000000 0.0 -0.3673119254 1.0000000000 0.0 - 3 2 2 1 1 - 2.60000 1.0 - 3 2 2 1 1 - 0.65000 1.0 - 3 2 2 1 1 - 0.16250 1.0 - 4 3 3 1 1 - 0.55000 1.0 - 2 0 1 1 1 1 - 0.04050 1.0 1.0 -# -Cl TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.1331287798 0.4248059842 0.0000000000 0.0 0.1653685236 0.0000000000 0.0 - 1.3235903746 -0.1892927953 0.0000000000 0.0 -0.3177398987 0.0000000000 0.0 - 0.4137876064 -0.8368579090 0.0000000000 1.0 -0.5798040681 0.0000000000 1.0 - 0.1308257425 -0.2914138536 1.0000000000 0.0 -0.3759941633 1.0000000000 0.0 - 3 2 2 1 1 - 3.00000 1.0 - 3 2 2 1 1 - 0.75000 1.0 - 3 2 2 1 1 - 0.18750 1.0 - 4 3 3 1 1 - 0.70000 1.0 - 2 0 1 1 1 1 - 0.04830 1.0 1.0 -# -Ar TZVDD3DF3PD-GTH-BLYP - 6 - 3 0 1 4 3 3 - 2.5545614018 0.4141718172 0.0000000000 0.0 0.1900119384 0.0000000000 0.0 - 1.6618834559 -0.1513194180 0.0000000000 0.0 -0.3348991938 0.0000000000 0.0 - 0.5128881676 -0.8416116448 0.0000000000 1.0 -0.5845220689 0.0000000000 1.0 - 0.1605817921 -0.3128170499 1.0000000000 0.0 -0.3771344877 1.0000000000 0.0 - 3 2 2 1 1 - 3.40000 1.0 - 3 2 2 1 1 - 0.85000 1.0 - 3 2 2 1 1 - 0.21250 1.0 - 4 3 3 1 1 - 0.85000 1.0 - 2 0 1 1 1 1 - 0.06000 1.0 1.0 diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp index a0f4187823..d9128ff321 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapw-gauss-0.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -32,7 +32,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -45,13 +45,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -119,7 +119,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE C11H24.pdb + COORD_FILE ../sample_pdb/C11H24.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp index bc53961ab4..b65c296d6a 100644 --- a/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp +++ b/tests/QMMM/QS/regtest-gapw/C11H24-qmmmgapwall-gauss-0.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../BASIS_SET + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -32,7 +32,7 @@ &END DFT &MM &FORCEFIELD - parmfile butane.pot + parmfile ../sample_pot/butane.pot parmtype CHM &END FORCEFIELD &POISSON @@ -45,13 +45,13 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 10.0 10.0 10.0 UNIT ANGSTROM &END CELL ECOUPL GAUSS NOCOMPATIBILITY - MM_POTENTIAL_FILE_NAME MM_POTENTIAL &INTERPOLATOR EPS_R 1.0e-14 EPS_X 1.0e-14 @@ -119,7 +119,7 @@ &END KIND &TOPOLOGY CHARGE_BETA - COORD_FILE C11H24.pdb + COORD_FILE ../sample_pdb/C11H24.pdb COORDINATE pdb &END TOPOLOGY &END SUBSYS diff --git a/tests/QMMM/QS/regtest-gapw/C11H24.pdb b/tests/QMMM/QS/regtest-gapw/C11H24.pdb deleted file mode 100644 index acac12b33b..0000000000 --- a/tests/QMMM/QS/regtest-gapw/C11H24.pdb +++ /dev/null @@ -1,38 +0,0 @@ -REMARK PROTEIN -REMARK GENERATED BY BABEL 1.6 -ATOM 1 CTL3 UND A 1 0.000 0.000 0.000 0.00 -0.27 UND C -ATOM 2 HAL3 UND A 1 1.089 0.000 0.000 0.00 0.09 UND H -ATOM 3 HAL3 UND A 1 -0.363 1.027 0.000 0.00 0.09 UND H -ATOM 4 HAL3 UND A 1 -0.363 -0.513 -0.889 0.00 0.09 UND H -ATOM 5 CTL2 UND A 1 -0.483 -0.684 1.184 0.00 -0.18 UND C -ATOM 6 HAL2 UND A 1 -0.120 -0.170 2.073 0.00 0.09 UND H -ATOM 7 HAL2 UND A 1 -1.572 -0.684 1.184 0.00 0.09 UND H -ATOM 8 CTL2 UND A 1 -0.000 -2.051 1.184 0.00 -0.18 UND C -ATOM 9 HAL2 UND A 1 1.089 -2.051 1.184 0.00 0.09 UND H -ATOM 10 HAL2 UND A 1 -0.363 -2.564 0.295 0.00 0.09 UND H -ATOM 11 CTL2 UND A 1 -0.483 -2.734 2.368 0.00 -0.18 UND C -ATOM 12 HAL2 UND A 1 -0.120 -3.761 2.368 0.00 0.09 UND H -ATOM 13 HAL2 UND A 1 -1.572 -2.734 2.368 0.00 0.09 UND H -ATOM 14 CTL2 UND A 1 -0.000 -2.051 3.552 0.00 -0.18 UND C -ATOM 15 HAL2 UND A 1 1.089 -2.051 3.552 0.00 0.09 UND H -ATOM 16 HAL2 UND A 1 -0.363 -1.024 3.552 0.00 0.09 UND H -ATOM 17 CTL2 UND A 1 -0.483 -2.734 4.736 0.00 -0.18 UND C -ATOM 18 HAL2 UND A 1 -0.120 -2.221 5.625 0.00 0.09 UND H -ATOM 19 HAL2 UND A 1 -1.572 -2.734 4.736 0.00 0.09 UND H -ATOM 20 CTL2 UND A 1 -0.000 -4.101 4.736 0.00 -0.18 UND C -ATOM 21 HAL2 UND A 1 1.089 -4.101 4.736 0.00 0.09 UND H -ATOM 22 HAL2 UND A 1 -0.363 -4.615 3.847 0.00 0.09 UND H -ATOM 23 CTL2 UND A 1 -0.483 -4.785 5.920 0.00 -0.18 UND C -ATOM 24 HAL2 UND A 1 -0.120 -4.271 6.809 0.00 0.09 UND H -ATOM 25 HAL2 UND A 1 -1.572 -4.785 5.920 0.00 0.09 UND H -ATOM 26 CTL2 UND A 1 -0.000 -6.152 5.920 0.00 -0.18 UND C -ATOM 27 HAL2 UND A 1 1.089 -6.152 5.920 0.00 0.09 UND H -ATOM 28 HAL2 UND A 1 -0.363 -6.665 5.030 0.00 0.09 UND H -ATOM 29 CTL2 UND A 1 -0.483 -6.835 7.104 0.00 -0.18 UND C -ATOM 30 HAL2 UND A 1 -0.120 -6.322 7.993 0.00 0.09 UND H -ATOM 31 HAL2 UND A 1 -1.572 -6.835 7.104 0.00 0.09 UND H -ATOM 32 CTL3 UND A 1 -0.000 -8.202 7.104 0.00 -0.27 UND C -ATOM 33 HAL3 UND A 1 1.089 -8.202 7.104 0.00 0.09 UND H -ATOM 34 HAL3 UND A 1 -0.336 -8.678 7.927 0.00 0.09 UND H -ATOM 35 HAL3 UND A 1 -0.363 -8.716 6.214 0.00 0.09 UND H -END diff --git a/tests/QMMM/QS/regtest-gapw/GTH_BASIS_SETS b/tests/QMMM/QS/regtest-gapw/GTH_BASIS_SETS deleted file mode 100644 index cbfdffe817..0000000000 --- a/tests/QMMM/QS/regtest-gapw/GTH_BASIS_SETS +++ /dev/null @@ -1,1442 +0,0 @@ -H SZV-GTH - 1 - 1 0 0 4 1 - 8.3744350009 -0.0283380461 - 1.8058681460 -0.1333810052 - 0.4852528328 -0.3995676063 - 0.1658236932 -0.5531027541 -# -H DZV-GTH - 1 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 -# -H DZVP-GTH - 2 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZVP-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 -# -H TZV2P-GTH - 2 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV2P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 -# -H QZV3P-GTH - 2 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 -# -H aug-DZVP-GTH - 4 - 1 0 0 4 2 - 8.3744350009 -0.0283380461 0.0000000000 - 1.8058681460 -0.1333810052 0.0000000000 - 0.4852528328 -0.3995676063 0.0000000000 - 0.1658236932 -0.5531027541 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 3 0 0 1 1 - 0.0297400000 1.0000000000 - 3 1 1 1 1 - 0.1410000000 1.0000000000 -# -H aug-TZVP-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 1 1 - 0.7270000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 3 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-TZV2P-GTH - 4 - 1 0 0 5 3 - 10.8827241585 -0.0167058885 0.0000000000 0.0000000000 - 3.0968750876 -0.0627538300 0.0000000000 0.0000000000 - 0.9874518162 -0.1917521975 0.0000000000 0.0000000000 - 0.3450687533 -0.4173635232 1.0000000000 0.0000000000 - 0.1492693554 -0.4270508887 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 4 0 0 1 1 - 0.0252600000 1.0000000000 - 4 1 1 1 1 - 0.1020000000 1.0000000000 -# -H aug-QZV2P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 1.4070000000 1.0000000000 0.0000000000 - 0.3880000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 4 1 1 1 1 - 0.0848000000 1.0000000000 -# -H aug-QZV3P-GTH - 4 - 1 0 0 6 4 - 12.5350945530 0.0114321687 0.0000000000 0.0000000000 0.0000000000 - 4.5491539489 0.0344048283 0.0000000000 0.0000000000 0.0000000000 - 1.6685193606 0.1007746979 0.0000000000 0.0000000000 0.0000000000 - 0.6523849556 0.2302169182 1.0000000000 0.0000000000 0.0000000000 - 0.2733011244 0.4067637930 0.0000000000 1.0000000000 0.0000000000 - 0.1390608890 0.3322841300 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 2.2920000000 1.0000000000 0.0000000000 0.0000000000 - 0.8380000000 0.0000000000 1.0000000000 0.0000000000 - 0.2920000000 0.0000000000 0.0000000000 1.0000000000 - 5 0 0 1 1 - 0.0236300000 1.0000000000 - 5 1 1 1 1 - 0.0848000000 1.0000000000 -# -He SZV-GTH - 1 - 1 0 0 5 1 - 13.1305278312 -0.0500802904 - 4.1977275150 -0.1474339352 - 1.3647725570 -0.3245281495 - 0.4549715461 -0.4365284986 - 0.1513197845 -0.2164629317 -# -He DZV-GTH - 1 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 -# -He DZVP-GTH - 2 - 1 0 0 5 2 - 13.1305278312 -0.0500802904 0.0000000000 - 4.1977275150 -0.1474339352 0.0000000000 - 1.3647725570 -0.3245281495 0.0000000000 - 0.4549715461 -0.4365284986 0.0000000000 - 0.1513197845 -0.2164629317 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZVP-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 1 1 - 1.2750000000 1.0000000000 -# -He TZV2P-GTH - 2 - 1 0 0 6 3 - 14.9231368362 0.0343142688 0.0000000000 0.0000000000 - 5.9479610723 0.0933152472 0.0000000000 0.0000000000 - 2.1932485067 0.2143451850 0.0000000000 0.0000000000 - 0.8304881034 0.3500759421 0.0000000000 0.0000000000 - 0.3182586587 0.3570840512 1.0000000000 0.0000000000 - 0.1197839846 0.1270021790 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV2P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 2 2 - 3.0440000000 1.0000000000 0.0000000000 - 0.7580000000 0.0000000000 1.0000000000 -# -He QZV3P-GTH - 2 - 1 0 0 7 4 - 16.7962354569 -0.0217345796 0.0000000000 0.0000000000 0.0000000000 - 8.0784265748 -0.0637981790 0.0000000000 0.0000000000 0.0000000000 - 3.2397448253 -0.1438730374 0.0000000000 0.0000000000 0.0000000000 - 1.3463173459 -0.2567923947 0.0000000000 0.0000000000 0.0000000000 - 0.5669193043 -0.3407783682 1.0000000000 0.0000000000 0.0000000000 - 0.2404041556 -0.2752209877 0.0000000000 1.0000000000 0.0000000000 - 0.0990547078 -0.0742573863 0.0000000000 0.0000000000 1.0000000000 - 2 1 1 3 3 - 5.9940000000 1.0000000000 0.0000000000 0.0000000000 - 1.7450000000 0.0000000000 1.0000000000 0.0000000000 - 0.5600000000 0.0000000000 0.0000000000 1.0000000000 -# -Li SZV-GTH - 1 - 1 0 0 5 2 - 7.2610457926 -0.2798628497 0.0501840556 - 2.1056583087 -0.4477420790 0.1084202571 - 0.6439906571 -0.3912929157 0.1448363201 - 0.0797152017 -0.0282408543 -0.4643021689 - 0.0294029590 0.0106542324 -0.6220213304 -# -Li DZVP-GTH - 2 - 1 0 1 5 3 2 - 7.2610457926 -0.2798628497 0.0501840556 0.0000000000 0.0000000000 0.0000000000 - 2.1056583087 -0.4477420790 0.1084202571 0.0000000000 0.0000000000 0.0000000000 - 0.6439906571 -0.3912929157 0.1448363201 0.0000000000 1.0000000000 0.0000000000 - 0.0797152017 -0.0282408543 -0.4643021689 0.0000000000 0.0000000000 1.0000000000 - 0.0294029590 0.0106542324 -0.6220213304 1.0000000000 0.0000000000 0.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZVP-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1239000000 1.0000000000 -# -Li TZV2P-GTH - 2 - 1 0 1 6 4 3 - 9.0670525492 -0.1411283591 0.0257097367 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 4.3499909489 -0.2767569948 0.0520569091 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.4348215636 -0.4501634495 0.1264219750 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.4970537951 -0.2617675690 0.1024067911 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0729943466 -0.0116685753 -0.5635707625 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0264328979 0.0038616721 -0.5290102979 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1874000000 1.0000000000 0.0000000000 - 0.0801000000 0.0000000000 1.0000000000 -# -Li QZV2P-GTH - 2 - 1 0 1 7 5 4 - 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.1874000000 1.0000000000 0.0000000000 - 0.0801000000 0.0000000000 1.0000000000 -# -Li QZV3P-GTH - 2 - 1 0 1 7 5 4 - 11.2399728913 0.0546031957 0.0121121394 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 5.9010009273 0.2707752256 0.0442943986 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.1128841305 0.3250518116 0.0864603159 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.9242200694 0.3360526690 0.0982556510 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.3843405136 0.1477938090 0.0724371635 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.0745791133 0.0049656060 -0.5608077915 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0266127545 -0.0013302258 -0.5385875662 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.3440000000 1.0000000000 0.0000000000 0.0000000000 - 0.1530000000 0.0000000000 1.0000000000 0.0000000000 - 0.0680000000 0.0000000000 0.0000000000 1.0000000000 -# -Be SZV-GTH - 1 - 1 0 0 5 2 - 12.0759365620 -0.2957180545 0.0588372089 - 3.8545761940 -0.4334460398 0.1288856096 - 1.2504781570 -0.3784683226 0.1550415386 - 0.1871714430 -0.0264606251 -0.5160084709 - 0.0612757198 0.0081452640 -0.5935732462 -# -Be DZVP-GTH - 2 - 1 0 1 5 3 2 - 12.0759365620 -0.2957180545 0.0588372089 0.0000000000 0.0000000000 0.0000000000 - 3.8545761940 -0.4334460398 0.1288856096 0.0000000000 0.0000000000 0.0000000000 - 1.2504781570 -0.3784683226 0.1550415386 0.0000000000 0.0000000000 0.0000000000 - 0.1871714430 -0.0264606251 -0.5160084709 0.0000000000 1.0000000000 0.0000000000 - 0.0612757198 0.0081452640 -0.5935732462 1.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZVP-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2380000000 1.0000000000 -# -Be TZV2P-GTH - 2 - 1 0 1 6 4 3 - 16.1633017560 0.1058505482 0.0252110810 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.2794656488 0.3142306535 0.0592234829 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.7431462702 0.4327355582 0.1590642952 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0051192904 0.2646375740 0.0970211162 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1765074807 0.0128485143 -0.5606394206 1.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0580432824 -0.0034494712 -0.5479256813 0.0000000000 1.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3480000000 1.0000000000 0.0000000000 - 0.1803000000 0.0000000000 1.0000000000 -# -Be QZV2P-GTH - 2 - 1 0 1 7 5 4 - 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 8.7399964830 -0.3154557784 -0.0594803584 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 2.9043390390 -0.4227762231 -0.1487687019 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 1.0791842760 -0.2848246813 -0.1164217493 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 - 0.2337917550 -0.0252413708 0.2786030195 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 - 0.1037025890 0.0110215162 0.5642008017 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 - 0.0421510390 -0.0028677576 0.2754009863 0.0000000000 0.0000000000 1.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3480000000 1.0000000000 0.0000000000 - 0.1803000000 0.0000000000 1.0000000000 -# -Be QZV3P-GTH - 2 - 1 0 1 7 5 4 - 16.8878782250 -0.0871781047 -0.0213560020 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 - 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2.8854084023 0.1420731829 -0.0759815770 - 0.8566849689 -0.0083257749 -0.2508281584 - 0.2712991753 -0.6707104603 -0.4610296144 - 0.0826101984 -0.4241277148 -0.4419922734 -# -B DZVP-GTH - 2 - 2 0 1 4 2 2 - 2.8854084023 0.1420731829 0.0000000000 -0.0759815770 0.0000000000 - 0.8566849689 -0.0083257749 0.0000000000 -0.2508281584 0.0000000000 - 0.2712991753 -0.6707104603 0.0000000000 -0.4610296144 0.0000000000 - 0.0826101984 -0.4241277148 1.0000000000 -0.4419922734 1.0000000000 - 3 2 2 1 1 - 0.3430000000 1.0000000000 -# -B TZVP-GTH - 2 - 2 0 1 5 3 3 - 3.5725567849 0.0919963366 0.0000000000 0.0000000000 -0.0431808210 0.0000000000 0.0000000000 - 1.3258097706 0.1075235422 0.0000000000 0.0000000000 -0.1511855730 0.0000000000 0.0000000000 - 0.4583887751 -0.3415470752 0.0000000000 0.0000000000 -0.3429313866 0.0000000000 0.0000000000 - 0.1620866416 -0.6439245174 1.0000000000 0.0000000000 -0.4414563660 1.0000000000 0.0000000000 - 0.0559199264 -0.1753147308 0.0000000000 1.0000000000 -0.2681154092 0.0000000000 1.0000000000 - 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0.0406426579 0.0612204758 0.0000000000 0.0000000000 1.0000000000 0.1513382480 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.1100000000 1.0000000000 0.0000000000 0.0000000000 - 0.4020000000 0.0000000000 1.0000000000 0.0000000000 - 0.1450000000 0.0000000000 0.0000000000 1.0000000000 -# -C SZV-GTH - 1 - 2 0 1 4 1 1 - 4.3362376436 0.1490797872 -0.0878123619 - 1.2881838513 -0.0292640031 -0.2775560300 - 0.4037767149 -0.6882040510 -0.4712295093 - 0.1187877657 -0.3964426906 -0.4058039291 -# -C DZVP-GTH - 2 - 2 0 1 4 2 2 - 4.3362376436 0.1490797872 0.0000000000 -0.0878123619 0.0000000000 - 1.2881838513 -0.0292640031 0.0000000000 -0.2775560300 0.0000000000 - 0.4037767149 -0.6882040510 0.0000000000 -0.4712295093 0.0000000000 - 0.1187877657 -0.3964426906 1.0000000000 -0.4058039291 1.0000000000 - 3 2 2 1 1 - 0.5500000000 1.0000000000 -# -C TZVP-GTH - 2 - 2 0 1 5 3 3 - 5.3685662937 0.0974901974 0.0000000000 0.0000000000 -0.0510969367 0.0000000000 0.0000000000 - 1.9830691554 0.1041996677 0.0000000000 0.0000000000 -0.1693035193 0.0000000000 0.0000000000 - 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3 2 2 3 3 - 3.7750000000 1.0000000000 0.0000000000 0.0000000000 - 1.3000000000 0.0000000000 1.0000000000 0.0000000000 - 0.4440000000 0.0000000000 0.0000000000 1.0000000000 -# -O aug-DZVP-GTH - 4 - 2 0 1 4 2 2 - 8.3043855492 0.1510165999 0.0000000000 -0.0995679273 0.0000000000 - 2.4579484191 -0.0393195364 0.0000000000 -0.3011422449 0.0000000000 - 0.7597373434 -0.6971724029 0.0000000000 -0.4750857083 0.0000000000 - 0.2136388632 -0.3841133622 1.0000000000 -0.3798777957 1.0000000000 - 3 2 2 1 1 - 1.1850000000 1.0000000000 - 4 0 0 1 1 - 0.0789600000 1.0000000000 - 4 1 1 1 1 - 0.0685600000 1.0000000000 -# -O aug-TZVP-GTH - 4 - 2 0 1 5 3 3 - 10.2674419938 0.0989598460 0.0000000000 0.0000000000 -0.0595856940 0.0000000000 0.0000000000 0.0000000000 - 3.7480495696 0.1041178339 0.0000000000 0.0000000000 -0.1875649045 0.0000000000 0.0000000000 0.0000000000 - 1.3308337704 -0.3808255700 0.0000000000 0.0000000000 -0.3700707718 0.0000000000 0.0000000000 0.0000000000 - 0.4556802254 -0.6232449802 1.0000000000 0.0000000000 -0.4204922615 1.0000000000 0.0000000000 0.0000000000 - 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3 2 2 3 3 - 0.1538000000 1.0000000000 0.0000000000 0.0000000000 - 0.0865000000 0.0000000000 1.0000000000 0.0000000000 - 0.0487000000 0.0000000000 0.0000000000 1.0000000000 -# -Mg SZV-GTH - 1 - 2 0 1 6 2 1 - 28.4894000448 -0.0662729183 0.0165018731 0.0464558886 - 11.7278204570 -0.1706135571 0.0374283767 0.1664914738 - 4.4443941842 0.2494781478 -0.0517347280 0.3580941241 - 1.6070266284 0.6423214818 -0.2647624258 0.4356599896 - 0.5690630460 0.2933234669 -0.0948461091 0.2229558550 - 0.0763496459 -0.0002717019 1.0630071183 0.0085986529 -# -Mg DZVP-GTH - 2 - 2 0 1 6 3 2 - 28.4894000448 -0.0662729183 0.0165018731 0.0000000000 0.0464558886 0.0000000000 - 11.7278204570 -0.1706135571 0.0374283767 0.0000000000 0.1664914738 0.0000000000 - 4.4443941842 0.2494781478 -0.0517347280 0.0000000000 0.3580941241 0.0000000000 - 1.6070266284 0.6423214818 -0.2647624258 0.0000000000 0.4356599896 0.0000000000 - 0.5690630460 0.2933234669 -0.0948461091 0.0000000000 0.2229558550 0.0000000000 - 0.0763496459 -0.0002717019 1.0630071183 1.0000000000 0.0085986529 1.0000000000 - 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0.1944000000 0.0000000000 1.0000000000 0.0000000000 - 0.1060000000 0.0000000000 0.0000000000 1.0000000000 -# -Al SZV-GTH - 1 - 3 0 1 4 1 1 - 0.9504275958 0.2820078575 0.0257257859 - 0.2947366659 -0.2787607042 -0.2528156908 - 0.1124426785 -0.7494973519 -0.5124696636 - 0.0396003631 -0.1645895071 -0.3831165034 -# -Al DZVP-GTH - 2 - 3 0 1 4 2 2 - 0.9504275958 0.2820078575 0.0000000000 0.0257257859 0.0000000000 - 0.2947366659 -0.2787607042 0.0000000000 -0.2528156908 0.0000000000 - 0.1124426785 -0.7494973519 0.0000000000 -0.5124696636 0.0000000000 - 0.0396003631 -0.1645895071 1.0000000000 -0.3831165034 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZVP-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.1890000000 1.0000000000 -# -Al TZV2P-GTH - 2 - 3 0 1 5 3 3 - 0.9710403542 0.2731273083 0.0000000000 0.0000000000 0.0318495312 0.0000000000 0.0000000000 - 0.3604758056 -0.1164353642 0.0000000000 0.0000000000 -0.1582365164 0.0000000000 0.0000000000 - 0.1582849401 -0.6159606293 0.0000000000 0.0000000000 -0.3791239519 0.0000000000 0.0000000000 - 0.0674736203 -0.4172871263 1.0000000000 0.0000000000 -0.4457455282 1.0000000000 0.0000000000 - 0.0267010818 -0.0326661237 0.0000000000 1.0000000000 -0.1788784308 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.3330000000 1.0000000000 0.0000000000 - 0.1090000000 0.0000000000 1.0000000000 -# -Al QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0705249839 0.0027352701 0.0000000000 0.0000000000 0.0000000000 0.0044124453 0.0000000000 0.0000000000 0.0000000000 - 0.9962478983 -0.2668117634 0.0000000000 0.0000000000 0.0000000000 -0.0401883011 0.0000000000 0.0000000000 0.0000000000 - 0.4094779636 0.0618740192 0.0000000000 0.0000000000 0.0000000000 0.1289865679 0.0000000000 0.0000000000 0.0000000000 - 0.1732890531 0.5987573069 1.0000000000 0.0000000000 0.0000000000 0.3723262575 1.0000000000 0.0000000000 0.0000000000 - 0.0723986239 0.4707960559 0.0000000000 1.0000000000 0.0000000000 0.4626980717 0.0000000000 1.0000000000 0.0000000000 - 0.0282432465 0.0425944411 0.0000000000 0.0000000000 1.0000000000 0.2032552207 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.4940000000 1.0000000000 0.0000000000 0.0000000000 - 0.1990000000 0.0000000000 1.0000000000 0.0000000000 - 0.0804000000 0.0000000000 0.0000000000 1.0000000000 -# -Si SZV-GTH - 1 - 3 0 1 4 1 1 - 1.2032403600 0.3290356759 0.0474536439 - 0.4688385970 -0.2533162616 -0.2594495462 - 0.1679853910 -0.7870936517 -0.5440932235 - 0.0575616890 -0.1909870193 -0.3623984652 -# -Si DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.2032403600 0.3290356759 0.0000000000 0.0474536439 0.0000000000 - 0.4688385970 -0.2533162616 0.0000000000 -0.2594495462 0.0000000000 - 0.1679853910 -0.7870936517 0.0000000000 -0.5440932235 0.0000000000 - 0.0575616890 -0.1909870193 1.0000000000 -0.3623984652 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZVP-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.2750000000 1.0000000000 -# -Si TZV2P-GTH - 2 - 3 0 1 5 3 3 - 1.2331731434 0.3150424674 0.0000000000 0.0000000000 0.0667574395 0.0000000000 0.0000000000 - 0.6579957180 -0.0732928041 0.0000000000 0.0000000000 -0.1473516106 0.0000000000 0.0000000000 - 0.2547041526 -0.5862322199 0.0000000000 0.0000000000 -0.4034178654 0.0000000000 0.0000000000 - 0.1060089904 -0.5051712664 1.0000000000 0.0000000000 -0.4457008802 1.0000000000 0.0000000000 - 0.0418790646 -0.0507253610 0.0000000000 1.0000000000 -0.1941498294 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.4810000000 1.0000000000 0.0000000000 - 0.1590000000 0.0000000000 1.0000000000 -# -Si QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.0914606934 0.0124908161 0.0000000000 0.0000000000 0.0000000000 -0.0027532026 0.0000000000 0.0000000000 0.0000000000 - 1.3362310368 -0.2927569134 0.0000000000 0.0000000000 0.0000000000 -0.0422856821 0.0000000000 0.0000000000 0.0000000000 - 0.5649726509 0.0456455175 0.0000000000 0.0000000000 0.0000000000 0.1468609670 0.0000000000 0.0000000000 0.0000000000 - 0.2466543506 0.6102734005 1.0000000000 0.0000000000 0.0000000000 0.3930678123 1.0000000000 0.0000000000 0.0000000000 - 0.1028862952 0.4799377663 0.0000000000 1.0000000000 0.0000000000 0.4491746304 0.0000000000 1.0000000000 0.0000000000 - 0.0403147900 0.0462217432 0.0000000000 0.0000000000 1.0000000000 0.1794865096 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 0.7600000000 1.0000000000 0.0000000000 0.0000000000 - 0.3020000000 0.0000000000 1.0000000000 0.0000000000 - 0.1200000000 0.0000000000 0.0000000000 1.0000000000 -# -P SZV-GTH - 1 - 3 0 1 4 1 1 - 1.4960907993 0.3653124842 0.0816205767 - 0.7169067467 -0.2125748699 -0.2627397053 - 0.2411464781 -0.8136091436 -0.5627246555 - 0.0803414677 -0.2362413556 -0.3691448735 -# -P DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.4960907993 0.3653124842 0.0000000000 0.0816205767 0.0000000000 - 0.7169067467 -0.2125748699 0.0000000000 -0.2627397053 0.0000000000 - 0.2411464781 -0.8136091436 0.0000000000 -0.5627246555 0.0000000000 - 0.0803414677 -0.2362413556 1.0000000000 -0.3691448735 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.3730000000 1.0000000000 -# -P TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.1996341190 -0.0704921557 0.0000000000 0.0000000000 0.0621639873 0.0000000000 0.0000000000 - 1.6369289280 0.3969825114 0.0000000000 0.0000000000 -0.0400911635 0.0000000000 0.0000000000 - 0.4970575820 -0.3512429748 0.0000000000 0.0000000000 -0.3338049853 0.0000000000 0.0000000000 - 0.1944032900 -0.7297176188 1.0000000000 0.0000000000 -0.5118382938 1.0000000000 0.0000000000 - 0.0699106580 -0.1421063788 0.0000000000 1.0000000000 -0.2909693679 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV2P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.6520000000 1.0000000000 0.0000000000 - 0.2160000000 0.0000000000 1.0000000000 -# -P QZV3P-GTH - 2 - 3 0 1 6 4 4 - 3.7552135262 0.0219221916 0.0000000000 0.0000000000 0.0000000000 -0.0089770006 0.0000000000 0.0000000000 0.0000000000 - 1.7140316717 -0.3135634867 0.0000000000 0.0000000000 0.0000000000 -0.0448447247 0.0000000000 0.0000000000 0.0000000000 - 0.7438335270 0.0341312768 0.0000000000 0.0000000000 0.0000000000 0.1612574940 0.0000000000 0.0000000000 0.0000000000 - 0.3280082762 0.6173246158 1.0000000000 0.0000000000 0.0000000000 0.4083320223 1.0000000000 0.0000000000 0.0000000000 - 0.1366188473 0.4868790477 0.0000000000 1.0000000000 0.0000000000 0.4366765007 0.0000000000 1.0000000000 0.0000000000 - 0.0534696687 0.0500106401 0.0000000000 0.0000000000 1.0000000000 0.1655268470 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.0360000000 1.0000000000 0.0000000000 0.0000000000 - 0.4130000000 0.0000000000 1.0000000000 0.0000000000 - 0.1650000000 0.0000000000 0.0000000000 1.0000000000 -# -S SZV-GTH - 1 - 3 0 1 4 1 1 - 1.8379629578 0.3832142891 0.1221358296 - 1.0357730084 -0.1682257315 -0.2752002461 - 0.3297969875 -0.8258488166 -0.5729054592 - 0.1073535471 -0.2832758052 -0.3825468137 -# -S DZVP-GTH - 2 - 3 0 1 4 2 2 - 1.8379629578 0.3832142891 0.0000000000 0.1221358296 0.0000000000 - 1.0357730084 -0.1682257315 0.0000000000 -0.2752002461 0.0000000000 - 0.3297969875 -0.8258488166 0.0000000000 -0.5729054592 0.0000000000 - 0.1073535471 -0.2832758052 1.0000000000 -0.3825468137 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZVP-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.4790000000 1.0000000000 -# -S TZV2P-GTH - 2 - 3 0 1 5 3 3 - 2.9775941238 -0.0684133054 0.0000000000 0.0000000000 0.0522484808 0.0000000000 0.0000000000 - 2.0190866819 0.4095039721 0.0000000000 0.0000000000 -0.0232128642 0.0000000000 0.0000000000 - 0.6439412840 -0.3403336830 0.0000000000 0.0000000000 -0.3459753011 0.0000000000 0.0000000000 - 0.2501987605 -0.7425154227 1.0000000000 0.0000000000 -0.5141620418 1.0000000000 0.0000000000 - 0.0891650206 -0.1520225390 0.0000000000 1.0000000000 -0.2803769713 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 0.8190000000 1.0000000000 0.0000000000 - 0.2690000000 0.0000000000 1.0000000000 -# -S QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.2573596528 0.0340198790 0.0000000000 0.0000000000 0.0000000000 -0.0139384068 0.0000000000 0.0000000000 0.0000000000 - 2.1309107097 -0.3349229077 0.0000000000 0.0000000000 0.0000000000 -0.0449848970 0.0000000000 0.0000000000 0.0000000000 - 0.9293415064 0.0316794871 0.0000000000 0.0000000000 0.0000000000 0.1762303153 0.0000000000 0.0000000000 0.0000000000 - 0.4136351121 0.6234596988 1.0000000000 0.0000000000 0.0000000000 0.4188613693 1.0000000000 0.0000000000 0.0000000000 - 0.1723749938 0.4869763921 0.0000000000 1.0000000000 0.0000000000 0.4242144008 0.0000000000 1.0000000000 0.0000000000 - 0.0673747361 0.0524674807 0.0000000000 0.0000000000 1.0000000000 0.1544985250 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.2500000000 1.0000000000 0.0000000000 0.0000000000 - 0.5040000000 0.0000000000 1.0000000000 0.0000000000 - 0.2030000000 0.0000000000 0.0000000000 1.0000000000 -# -Cl SZV-GTH - 1 - 3 0 1 4 1 1 - 2.2321759828 0.3787844947 0.1555385229 - 1.3787736290 -0.1239714599 -0.2931741896 - 0.4264904045 -0.8298226129 -0.5781097351 - 0.1366670312 -0.3175023225 -0.3901110870 -# -Cl DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.2321759828 0.3787844947 0.0000000000 0.1555385229 0.0000000000 - 1.3787736290 -0.1239714599 0.0000000000 -0.2931741896 0.0000000000 - 0.4264904045 -0.8298226129 0.0000000000 -0.5781097351 0.0000000000 - 0.1366670312 -0.3175023225 1.0000000000 -0.3901110870 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.6000000000 1.0000000000 -# -Cl TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.4404677360 -0.0962885076 0.0000000000 0.0000000000 0.0674841325 0.0000000000 0.0000000000 - 2.4424740830 0.4481503162 0.0000000000 0.0000000000 -0.0388856129 0.0000000000 0.0000000000 - 0.7848604567 -0.3507929510 0.0000000000 0.0000000000 -0.3633699842 0.0000000000 0.0000000000 - 0.3048755969 -0.7403677289 1.0000000000 0.0000000000 -0.5101595423 1.0000000000 0.0000000000 - 0.1084717366 -0.1528159301 0.0000000000 1.0000000000 -0.2654035575 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV2P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.0460000000 1.0000000000 0.0000000000 - 0.3440000000 0.0000000000 1.0000000000 -# -Cl QZV3P-GTH - 2 - 3 0 1 6 4 4 - 4.7390692540 0.0460145547 0.0000000000 0.0000000000 0.0000000000 -0.0184287984 0.0000000000 0.0000000000 0.0000000000 - 2.5664506160 -0.3573237652 0.0000000000 0.0000000000 0.0000000000 -0.0428888823 0.0000000000 0.0000000000 0.0000000000 - 1.1168239570 0.0404814650 0.0000000000 0.0000000000 0.0000000000 0.1933392026 0.0000000000 0.0000000000 0.0000000000 - 0.5007318360 0.6290842339 1.0000000000 0.0000000000 0.0000000000 0.4262968544 1.0000000000 0.0000000000 0.0000000000 - 0.2092217935 0.4804996350 0.0000000000 1.0000000000 0.0000000000 0.4107393400 0.0000000000 1.0000000000 0.0000000000 - 0.0818080455 0.0532567628 0.0000000000 0.0000000000 1.0000000000 0.1444014999 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.5510000000 1.0000000000 0.0000000000 0.0000000000 - 0.6280000000 0.0000000000 1.0000000000 0.0000000000 - 0.2540000000 0.0000000000 0.0000000000 1.0000000000 -# -Ar SZV-GTH - 1 - 3 0 1 4 1 1 - 2.6436341408 0.3737594656 0.1735190188 - 1.6948954231 -0.0996534757 -0.3100915552 - 0.5231109619 -0.8315200024 -0.5807564917 - 0.1663306660 -0.3339930084 -0.3879330451 -# -Ar DZVP-GTH - 2 - 3 0 1 4 2 2 - 2.6436341408 0.3737594656 0.0000000000 0.1735190188 0.0000000000 - 1.6948954231 -0.0996534757 0.0000000000 -0.3100915552 0.0000000000 - 0.5231109619 -0.8315200024 0.0000000000 -0.5807564917 0.0000000000 - 0.1663306660 -0.3339930084 1.0000000000 -0.3879330451 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZVP-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 1 1 - 0.7380000000 1.0000000000 -# -Ar TZV2P-GTH - 2 - 3 0 1 5 3 3 - 3.7933849461 -0.1618280953 0.0000000000 0.0000000000 0.0960404756 0.0000000000 0.0000000000 - 2.9269187333 0.5221781637 0.0000000000 0.0000000000 -0.0704844503 0.0000000000 0.0000000000 - 0.9316537640 -0.3632163241 0.0000000000 0.0000000000 -0.3787707182 0.0000000000 0.0000000000 - 0.3621005146 -0.7358329756 1.0000000000 0.0000000000 -0.5047539917 1.0000000000 0.0000000000 - 0.1287409102 -0.1523090856 0.0000000000 1.0000000000 -0.2525011145 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV2P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 2 2 - 1.2540000000 1.0000000000 0.0000000000 - 0.4100000000 0.0000000000 1.0000000000 -# -Ar QZV3P-GTH - 2 - 3 0 1 6 4 4 - 5.2342384840 0.0594091942 0.0000000000 0.0000000000 0.0000000000 -0.0218235164 0.0000000000 0.0000000000 0.0000000000 - 3.0293732626 -0.3808584814 0.0000000000 0.0000000000 0.0000000000 -0.0397609427 0.0000000000 0.0000000000 0.0000000000 - 1.3121914980 0.0527214554 0.0000000000 0.0000000000 0.0000000000 0.2096390562 0.0000000000 0.0000000000 0.0000000000 - 0.5914580696 0.6333744672 1.0000000000 0.0000000000 0.0000000000 0.4311838680 1.0000000000 0.0000000000 0.0000000000 - 0.2478147218 0.4727819382 0.0000000000 1.0000000000 0.0000000000 0.3981434659 0.0000000000 1.0000000000 0.0000000000 - 0.0969644987 0.0535029998 0.0000000000 0.0000000000 1.0000000000 0.1359825259 0.0000000000 0.0000000000 1.0000000000 - 3 2 2 3 3 - 1.8730000000 1.0000000000 0.0000000000 0.0000000000 - 0.7630000000 0.0000000000 1.0000000000 0.0000000000 - 0.3110000000 0.0000000000 0.0000000000 1.0000000000 diff --git a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp index a38b6c3f7d..d40556e785 100644 --- a/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp +++ b/tests/QMMM/QS/regtest-gapw/H2O-qmmm-gapw-fdbg.inp @@ -2,8 +2,8 @@ &FORCE_EVAL METHOD QMMM &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL + BASIS_SET_FILE_NAME ../GTH_BASIS_SETS + POTENTIAL_FILE_NAME ../POTENTIAL &MGRID COMMENSURATE CUTOFF 50 @@ -80,6 +80,7 @@ &END POISSON &END MM &QMMM + MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL &CELL ABC 6.0 6.0 6.0 UNIT ANGSTROM diff --git a/tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_0.83 b/tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_0.83 deleted file mode 100644 index 8e3a434d4c..0000000000 --- a/tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_0.83 +++ /dev/null @@ -1,1313 +0,0 @@ -# MM ELECTROSTATIC POTENTIAL - UNIDIMENSIONAL - ATOMIC UNITS -# Xval Gaussians LongRange - 0.000000000 -0.154398457 0.230734000 0.270339000 0.075855400 0.190667000 0.173730000 0.127689000 0.095104100 0.192955430 - 0.050000000 -0.153841149 0.230461458 0.269775769 0.075847524 0.190057292 0.173617626 0.127643830 0.095085671 0.192950795 - 0.100000000 -0.152181267 0.229645763 0.268093106 0.075823900 0.188239841 0.173280939 0.127508414 0.095030404 0.192936843 - 0.150000000 -0.149454501 0.228292681 0.265311959 0.075784543 0.185249296 0.172721246 0.127283041 0.094938364 0.192913622 - 0.200000000 -0.145718913 0.226411749 0.261466756 0.075729477 0.181142181 0.171940710 0.126968187 0.094809658 0.192881181 - 0.250000000 -0.141052883 0.224016162 0.256604697 0.075658737 0.175995120 0.170942345 0.126564520 0.094644434 0.192839579 - 0.300000000 -0.135552375 0.221122617 0.250784793 0.075572367 0.169902461 0.169729990 0.126072890 0.094442886 0.192788886 - 0.350000000 -0.129327659 0.217751121 0.244076667 0.075470421 0.162973397 0.168308288 0.125494336 0.094205246 0.192729171 - 0.400000000 -0.122499643 0.213924760 0.236559179 0.075352961 0.155328724 0.166682653 0.124830071 0.093931788 0.192660506 - 0.450000000 -0.115195987 0.209669437 0.228318875 0.075220061 0.147097346 0.164859240 0.124081487 0.093622829 0.192582950 - 0.500000000 -0.107547173 0.205013577 0.219448339 0.075071803 0.138412690 0.162844903 0.123250146 0.093278725 0.192496557 - 0.550000000 -0.099682694 0.199987817 0.210044471 0.074908279 0.129409151 0.160647153 0.122337773 0.092899870 0.192401363 - 0.600000000 -0.091727521 0.194624664 0.200206734 0.074729589 0.120218713 0.158274112 0.121346256 0.092486699 0.192297394 - 0.650000000 -0.083798968 0.188958152 0.190035431 0.074535845 0.110967849 0.155734460 0.120277632 0.092039684 0.192184663 - 0.700000000 -0.076004061 0.183023481 0.179630034 0.074327166 0.101774803 0.153037389 0.119134086 0.091559334 0.192063173 - 0.750000000 -0.068437487 0.176856656 0.169087613 0.074103680 0.092747322 0.150192539 0.117917941 0.091046195 0.191932917 - 0.800000000 -0.061180134 0.170494129 0.158501402 0.073865524 0.083980894 0.147209947 0.116631648 0.090500847 0.191793890 - 0.850000000 -0.054298261 0.163972443 0.147959514 0.073612843 0.075557506 0.144099987 0.115277784 0.089923904 0.191646084 - 0.900000000 -0.047843235 0.157327894 0.137543843 0.073345794 0.067544929 0.140873309 0.113859036 0.089316013 0.191489499 - 0.950000000 -0.041851813 0.150596198 0.127329163 0.073064538 0.059996496 0.137540778 0.112378198 0.088677853 0.191324143 - 1.000000000 -0.036346879 0.143812193 0.117382428 0.072769246 0.052951350 0.134113415 0.110838160 0.088010134 0.191150032 - 1.050000000 -0.031338565 0.137009547 0.107762278 0.072460098 0.046435079 0.130602339 0.109241896 0.087313593 0.190967197 - 1.100000000 -0.026825647 0.130220505 0.098518753 0.072137280 0.040460696 0.127018704 0.107592458 0.086588996 0.190775680 - 1.150000000 -0.022797143 0.123475655 0.089693201 0.071800987 0.035029869 0.123373642 0.105892966 0.085837136 0.190575532 - 1.200000000 -0.019234007 0.116803732 0.081318361 0.071451422 0.030134341 0.119678208 0.104146594 0.085058829 0.190366817 - 1.250000000 -0.016110842 0.110231451 0.073418613 0.071088794 0.025757451 0.115943328 0.102356566 0.084254915 0.190149602 - 1.300000000 -0.013397563 0.103783365 0.066010377 0.070713319 0.021875706 0.112179740 0.100526144 0.083426257 0.189923962 - 1.350000000 -0.011060952 0.097481767 0.059102618 0.070325220 0.018460322 0.108397954 0.098658617 0.082573737 0.189689970 - 1.400000000 -0.009066055 0.091346615 0.052697462 0.069924729 0.015478700 0.104608200 0.096757290 0.081698256 0.189447701 - 1.450000000 -0.007377399 0.085395492 0.046790873 0.069512080 0.012895782 0.100820386 0.094825481 0.080800733 0.189197226 - 1.500000000 -0.005960015 0.079643595 0.041373386 0.069087517 0.010675271 0.097044064 0.092866502 0.079882102 0.188938614 - 1.550000000 -0.004780249 0.074103749 0.036430863 0.068651289 0.008780680 0.093288386 0.090883658 0.078943311 0.188671928 - 1.600000000 -0.003806386 0.068786455 0.031945253 0.068203649 0.007176214 0.089562080 0.088880234 0.077985319 0.188397229 - 1.650000000 -0.003009084 0.063699951 0.027895340 0.067744858 0.005827478 0.085873418 0.086859487 0.077009098 0.188114574 - 1.700000000 -0.002361646 0.058850301 0.024257468 0.067275179 0.004702013 0.082230193 0.084824638 0.076015628 0.187824017 - 1.750000000 -0.001840155 0.054241501 0.021006212 0.066794884 0.003769686 0.078639703 0.082778860 0.075005897 0.187525614 - 1.800000000 -0.001423486 0.049875599 0.018115007 0.066304247 0.003002924 0.075108727 0.080725278 0.073980897 0.187219419 - 1.850000000 -0.001093229 0.045752832 0.015556709 0.065803546 0.002376849 0.071643522 0.078666955 0.072941627 0.186905491 - 1.900000000 -0.000833543 0.041871763 0.013304098 0.065293064 0.001869291 0.068249809 0.076606885 0.071889087 0.186583892 - 1.950000000 -0.000630964 0.038229440 0.011330305 0.064773090 0.001460731 0.064932772 0.074547992 0.070824278 0.186254686 - 2.000000000 -0.000474176 0.034821546 0.009609178 0.064243913 0.001134179 0.061697054 0.072493117 0.069748201 0.185917946 - 2.050000000 -0.000353781 0.031642558 0.008115576 0.063705828 0.000875006 0.058546765 0.070445017 0.068661855 0.185573747 - 2.100000000 -0.000262052 0.028685904 0.006825602 0.063159131 0.000670746 0.055485482 0.068406357 0.067566235 0.185222169 - 2.150000000 -0.000192708 0.025944118 0.005716774 0.062604124 0.000510885 0.052516263 0.066379706 0.066462332 0.184863297 - 2.200000000 -0.000140693 0.023408992 0.004768146 0.062041107 0.000386640 0.049641654 0.064367533 0.065351130 0.184497220 - 2.250000000 -0.000101977 0.021071717 0.003960377 0.061470386 0.000290742 0.046863710 0.062372203 0.064233604 0.184124027 - 2.300000000 -0.000073383 0.018923025 0.003275759 0.060892269 0.000217234 0.044184005 0.060395974 0.063110722 0.183743812 - 2.350000000 -0.000052425 0.016953315 0.002698211 0.060307062 0.000161274 0.041603654 0.058440990 0.061983440 0.183356668 - 2.400000000 -0.000037183 0.015152772 0.002213239 0.059715077 0.000118965 0.039123334 0.056509286 0.060852702 0.182962687 - 2.450000000 -0.000026183 0.013511482 0.001807879 0.059116625 0.000087195 0.036743306 0.054602781 0.059719440 0.182561963 - 2.500000000 -0.000018304 0.012019525 0.001470614 0.058512017 0.000063502 0.034463437 0.052723275 0.058584571 0.182154589 - 2.550000000 -0.000012704 0.010667068 0.001191287 0.057901567 0.000045951 0.032283226 0.050872452 0.057448997 0.181740654 - 2.600000000 -0.000008753 0.009444440 0.000960999 0.057285587 0.000033039 0.030201830 0.049051879 0.056313602 0.181320251 - 2.650000000 -0.000005988 0.008342204 0.000772000 0.056664392 0.000023603 0.028218088 0.047263002 0.055179256 0.180893468 - 2.700000000 -0.000004067 0.007351209 0.000617591 0.056038293 0.000016754 0.026330547 0.045507149 0.054046806 0.180460396 - 2.750000000 -0.000002742 0.006462644 0.000492008 0.055407604 0.000011817 0.024537492 0.043785533 0.052917083 0.180021125 - 2.800000000 -0.000001835 0.005668068 0.000390331 0.054772637 0.000008282 0.022836968 0.042099248 0.051790896 0.179575744 - 2.850000000 -0.000001220 0.004959448 0.000308377 0.054133703 0.000005767 0.021226809 0.040449271 0.050669034 0.179124345 - 2.900000000 -0.000000805 0.004329174 0.000242615 0.053491113 0.000003990 0.019704661 0.038836470 0.049552263 0.178667020 - 2.950000000 -0.000000527 0.003770076 0.000190083 0.052845174 0.000002743 0.018268009 0.037261598 0.048441326 0.178203864 - 3.000000000 -0.000000343 0.003275432 0.000148306 0.052196194 0.000001874 0.016914199 0.035725300 0.047336945 0.177734971 - 3.050000000 -0.000000221 0.002838968 0.000115229 0.051544479 0.000001272 0.015640465 0.034228114 0.046239815 0.177260440 - 3.100000000 -0.000000142 0.002454856 0.000089156 0.050890331 0.000000858 0.014443946 0.032770475 0.045150610 0.176780370 - 3.150000000 -0.000000090 0.002117701 0.000068696 0.050234051 0.000000575 0.013321712 0.031352717 0.044069977 0.176294861 - 3.200000000 -0.000000057 0.001822539 0.000052711 0.049575938 0.000000383 0.012270781 0.029975077 0.042998538 0.175804016 - 3.250000000 -0.000000036 0.001564813 0.000040277 0.048916287 0.000000253 0.011288140 0.028637698 0.041936890 0.175307939 - 3.300000000 -0.000000022 0.001340360 0.000030648 0.048255390 0.000000166 0.010370759 0.027340635 0.040885605 0.174806734 - 3.350000000 -0.000000014 0.001145392 0.000023224 0.047593538 0.000000109 0.009515611 0.026083854 0.039845226 0.174300507 - 3.400000000 -0.000000008 0.000976472 0.000017525 0.046931015 0.000000071 0.008719685 0.024867240 0.038816273 0.173789363 - 3.450000000 -0.000000005 0.000830499 0.000013169 0.046268106 0.000000045 0.007980000 0.023690603 0.037799237 0.173273411 - 3.500000000 -0.000000003 0.000704680 0.000009855 0.045605088 0.000000029 0.007293618 0.022553675 0.036794585 0.172752755 - 3.550000000 -0.000000002 0.000596511 0.000007344 0.044942236 0.000000019 0.006657652 0.021456120 0.035802755 0.172227504 - 3.600000000 -0.000000001 0.000503753 0.000005450 0.044279822 0.000000012 0.006069280 0.020397538 0.034824160 0.171697762 - 3.650000000 -0.000000001 0.000424415 0.000004028 0.043618112 0.000000007 0.005525750 0.019377466 0.033859187 0.171163637 - 3.700000000 -0.000000000 0.000356728 0.000002964 0.042957369 0.000000005 0.005024389 0.018395386 0.032908195 0.170625235 - 3.750000000 -0.000000000 0.000299128 0.000002173 0.042297849 0.000000003 0.004562609 0.017450726 0.031971519 0.170082660 - 3.800000000 -0.000000000 0.000250236 0.000001586 0.041639806 0.000000002 0.004137913 0.016542866 0.031049467 0.169536019 - 3.850000000 -0.000000000 0.000208842 0.000001152 0.040983488 0.000000001 0.003747894 0.015671144 0.030142321 0.168985417 - 3.900000000 -0.000000000 0.000173883 0.000000834 0.040329139 0.000000001 0.003390247 0.014834856 0.029250339 0.168430958 - 3.950000000 -0.000000000 0.000144434 0.000000601 0.039676997 0.000000000 0.003062762 0.014033263 0.028373752 0.167872747 - 4.000000000 -0.000000000 0.000119690 0.000000432 0.039027294 0.000000000 0.002763333 0.013265592 0.027512770 0.167310889 - 4.050000000 -0.000000000 0.000098950 0.000000308 0.038380258 0.000000000 0.002489953 0.012531046 0.026667575 0.166745489 - 4.100000000 -0.000000000 0.000081612 0.000000220 0.037736112 0.000000000 0.002240718 0.011828799 0.025838328 0.166176651 - 4.150000000 -0.000000000 0.000067152 0.000000156 0.037095072 0.000000000 0.002013822 0.011158009 0.025025165 0.165604481 - 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65.400000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015290520 - 65.450000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015278839 - 65.500000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015267176 diff --git a/tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_1.51 b/tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_1.51 deleted file mode 100644 index 07f8f6b85f..0000000000 --- a/tests/QMMM/QS/regtest-gapw/MM_ELPOT.data_1.51 +++ /dev/null @@ -1,1313 +0,0 @@ -# MM ELECTROSTATIC POTENTIAL - UNIDIMENSIONAL - ATOMIC UNITS -# Xval Gaussians LongRange - 0.000000000 -0.084919151 0.062743500 0.110012000 0.095172300 0.077904900 0.055555800 0.063658800 0.107378000 0.173965362 - 0.050000000 -0.084866093 0.062679506 0.109953513 0.095139780 0.077888165 0.055551371 0.063650328 0.107293937 0.173962013 - 0.100000000 -0.084707118 0.062487914 0.109778237 0.095042286 0.077837983 0.055538087 0.063624918 0.107042142 0.173951936 - 0.150000000 -0.084442822 0.062169895 0.109486732 0.094880017 0.077754418 0.055515953 0.063582592 0.106623795 0.173935144 - 0.200000000 -0.084074192 0.061727385 0.109079925 0.094653307 0.077637577 0.055484980 0.063523381 0.106040856 0.173911639 - 0.250000000 -0.083602602 0.061163069 0.108559107 0.094362618 0.077487611 0.055445184 0.063447335 0.105296043 0.173881428 - 0.300000000 -0.083029805 0.060480351 0.107925928 0.094008544 0.077304713 0.055396583 0.063354513 0.104392817 0.173844515 - 0.350000000 -0.082357921 0.059683320 0.107182384 0.093591805 0.077089117 0.055339200 0.063244990 0.103335352 0.173800908 - 0.400000000 -0.081589424 0.058776712 0.106330813 0.093113247 0.076841099 0.055273063 0.063118852 0.102128504 0.173750616 - 0.450000000 -0.080727125 0.057765861 0.105373875 0.092573839 0.076560977 0.055198203 0.062976199 0.100777772 0.173693649 - 0.500000000 -0.079774160 0.056656644 0.104314544 0.091974669 0.076249108 0.055114656 0.062817146 0.099289261 0.173630020 - 0.550000000 -0.078733965 0.055455432 0.103156090 0.091316938 0.075905888 0.055022462 0.062641817 0.097669630 0.173559739 - 0.600000000 -0.077610260 0.054169020 0.101902064 0.090601963 0.075531753 0.054921664 0.062450352 0.095926046 0.173482823 - 0.650000000 -0.076407025 0.052804569 0.100556276 0.089831163 0.075127176 0.054812311 0.062242901 0.094066132 0.173399285 - 0.700000000 -0.075128474 0.051369540 0.099122781 0.089006063 0.074692666 0.054694454 0.062019629 0.092097908 0.173309143 - 0.750000000 -0.073779037 0.049871621 0.097605855 0.088128284 0.074228769 0.054568149 0.061780709 0.090029738 0.173212416 - 0.800000000 -0.072363327 0.048318666 0.096009976 0.087199540 0.073736065 0.054433456 0.061526330 0.087870267 0.173109121 - 0.850000000 -0.070886120 0.046718623 0.094339799 0.086221629 0.073215167 0.054290438 0.061256691 0.085628364 0.172999281 - 0.900000000 -0.069352323 0.045079467 0.092600137 0.085196432 0.072666719 0.054139163 0.060972000 0.083313060 0.172882916 - 0.950000000 -0.067766952 0.043409137 0.090795935 0.084125904 0.072091399 0.053979702 0.060672481 0.080933489 0.172760051 - 1.000000000 -0.066135101 0.041715473 0.088932250 0.083012068 0.071489910 0.053812130 0.060358363 0.078498830 0.172630709 - 1.050000000 -0.064461919 0.040006157 0.087014224 0.081857010 0.070862986 0.053636526 0.060029891 0.076018245 0.172494916 - 1.100000000 -0.062752577 0.038288658 0.085047062 0.080662870 0.070211385 0.053452971 0.059687315 0.073500828 0.172352699 - 1.150000000 -0.061012249 0.036570180 0.083036011 0.079431840 0.069535894 0.053261551 0.059330900 0.070955550 0.172204086 - 1.200000000 -0.059246081 0.034857616 0.080986333 0.078166151 0.068837317 0.053062356 0.058960915 0.068391203 0.172049107 - 1.250000000 -0.057459172 0.033157511 0.078903286 0.076868071 0.068116486 0.052855477 0.058577643 0.065816360 0.171887792 - 1.300000000 -0.055656543 0.031476019 0.076792100 0.075539898 0.067374248 0.052641011 0.058181373 0.063239323 0.171720174 - 1.350000000 -0.053843120 0.029818879 0.074657955 0.074183950 0.066611471 0.052419057 0.057772404 0.060668088 0.171546284 - 1.400000000 -0.052023713 0.028191389 0.072505964 0.072802564 0.065829040 0.052189716 0.057351040 0.058110303 0.171366158 - 1.450000000 -0.050202993 0.026598385 0.070341151 0.071398082 0.065027854 0.051953094 0.056917597 0.055573239 0.171179830 - 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64.950000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015396459 - 65.000000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015384615 - 65.050000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015372790 - 65.100000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015360983 - 65.150000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015349194 - 65.200000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015337423 - 65.250000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015325670 - 65.300000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015313936 - 65.350000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015302219 - 65.400000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015290520 - 65.450000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015278839 - 65.500000000 -0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000 0.015267176 diff --git a/tests/QMMM/QS/regtest-gapw/MM_POTENTIAL b/tests/QMMM/QS/regtest-gapw/MM_POTENTIAL deleted file mode 100644 index 80a2844baa..0000000000 --- a/tests/QMMM/QS/regtest-gapw/MM_POTENTIAL +++ /dev/null @@ -1,36 +0,0 @@ -&MM_FIT_POT -RADIUS 0.44 Angstrom -7 -0.230734 1.45439 Bohr -0.270339 1.09485 Bohr -0.0758554 4.90671 Bohr -0.190667 0.883485 Bohr -0.17373 1.96564 Bohr -0.127689 2.65816 Bohr -0.0951041 3.59164 Bohr -&END - -&MM_FIT_POT -RADIUS 0.78 Angstrom -7 -0.0659236 1.52746 Bohr -0.112021 1.74891 Bohr -0.0648734 4.29703 Bohr -0.0797339 3.37316 Bohr -0.0978985 2.66634 Bohr -0.113883 2.13022 Bohr -0.056382 5.56571 Bohr -&END - -&MM_FIT_POT -RADIUS 0.80 Angstrom -7 -0.0627435 1.56521 Bohr -0.1100120 2.16821 Bohr -0.0951723 2.70465 Bohr -0.0779049 3.41131 Bohr -0.0555558 5.59989 Bohr -0.0636588 4.33400 Bohr -0.1073780 1.78665 Bohr -&END - diff --git a/tests/QMMM/QS/regtest-gapw/POTENTIAL b/tests/QMMM/QS/regtest-gapw/POTENTIAL deleted file mode 100644 index 95aa33ea77..0000000000 --- a/tests/QMMM/QS/regtest-gapw/POTENTIAL +++ /dev/null @@ -1,2366 +0,0 @@ -################################################################################ -# -# Potential data base file for CP2K (Quickstep) -# -# History: - Creation (12.12.1999, Matthias Krack) -# - Electronic configurations added (11.05.2000,MK) -# - GTH-PP for first-row transition metal added (18.03.2003,MK) -# - Automatic update (16.12.2003,MK) -# -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# ----------------------------------------------------- -# -# Literature: - S. Goedecker, M. Teter, and J. Hutter, -# Phys. Rev. B 54, 1703 (1996). -# - C. Hartwigsen, S. Goedecker, and J. Hutter, -# Phys. Rev. B 58, 3641 (1998). -# -# GTH-potential format: -# -# Element symbol Name of the potential Alias names -# n_elec(s) n_elec(p) n_elec(d) ... -# r_loc nexp_ppl cexp_ppl(1) ... cexp_ppl(nexp_ppl) -# nprj -# r(1) nprj_ppnl(1) ((hprj_ppnl(1,i,j),j=i,nprj_ppnl(1)),i=1,nprj_ppnl(1)) -# r(2) nprj_ppnl(2) ((hprj_ppnl(2,i,j),j=i,nprj_ppnl(2)),i=1,nprj_ppnl(2)) -# . . . -# . . . -# . . . -# r(nprj) nprj_ppnl(nprj) ((hprj_ppnl(nprj,i,j),j=i,nprj_ppnl(nprj)), -# i=1,nprj_ppnl(nprj)) -# -# n_elec : Number of electrons for each angular momentum quantum number -# (electronic configuration -> s p d ...) -# r_loc : Radius for the local part defined by the Gaussian function -# exponent alpha_erf -# nexp_ppl : Number of the local pseudopotential functions -# cexp_ppl : Coefficients of the local pseudopotential functions -# nprj : Number of the non-local projectors => nprj = SIZE(nprj_ppnl(:)) -# r : Radius of the non-local part for angular momentum quantum number l -# defined by the Gaussian function exponents alpha_prj_ppnl -# nprj_ppnl: Number of the non-local projectors for the angular momentum -# quantum number l -# hprj_ppnl: Coefficients of the non-local projector functions -# -################################################################################ -# -# Allelectron (full nuclear potential definitions in the GTH-format) -# -################################################################################ -# -H ALLELECTRON ALL - 1 0 0 - 0.20000000 0 -# -He ALLELECTRON ALL - 2 0 0 - 0.20000000 0 -# -Li ALLELECTRON ALL - 3 0 0 - 0.40000000 0 -# -Be ALLELECTRON ALL - 4 0 0 - 0.32500000 0 -# -B ALLELECTRON ALL - 4 1 0 - 0.43392956 0 -# -C ALLELECTRON ALL - 4 2 0 - 0.34883045 0 -# -N ALLELECTRON ALL - 4 3 0 - 0.28917923 0 -# -O ALLELECTRON ALL - 4 4 0 - 0.24762086 0 -# -F ALLELECTRON ALL - 4 5 0 - 0.21852465 0 -# -Ne ALLELECTRON ALL - 4 6 0 - 0.19000000 0 -# -Na ALLELECTRON ALL - 5 6 0 - 0.24631780 0 -# -Mg ALLELECTRON ALL - 6 6 0 - 0.21094954 0 -# -Al ALLELECTRON ALL - 6 7 0 - 0.45000000 0 -# -Si ALLELECTRON ALL - 6 8 0 - 0.44000000 0 -# -P ALLELECTRON ALL - 6 9 0 - 0.43000000 0 -# -S ALLELECTRON ALL - 6 10 0 - 0.42000000 0 -# -Cl ALLELECTRON ALL - 6 11 0 - 0.41000000 0 -# -Ar ALLELECTRON ALL - 6 12 0 - 0.40000000 0 -# -K ALLELECTRON ALL - 7 12 0 - 0.40000000 0 -# -Ca ALLELECTRON ALL - 8 12 0 - 0.39000000 -# -Sc ALLELECTRON ALL - 8 12 1 - 0.38500000 -# -Ti ALLELECTRON ALL - 8 12 2 - 0.3800000 -# -V ALLELECTRON ALL - 8 12 3 - 0.37500000 -# -Cr ALLELECTRON ALL - 8 12 4 - 0.37000000 -# -Mn ALLELECTRON ALL - 8 12 5 - 0.36500000 -# -Fe ALLELECTRON ALL - 8 12 6 - 0.36000000 -# -Co ALLELECTRON ALL - 8 12 7 - 0.35500000 -# -Ni ALLELECTRON ALL - 8 12 8 - 0.35000000 -# -Cu ALLELECTRON ALL - 8 12 9 - 0.53000000 -# -Zn ALLELECTRON ALL - 8 12 10 - 0.34000000 -# -Ga ALLELECTRON ALL - 8 13 10 - 0.49000000 -# -Ge ALLELECTRON ALL - 8 14 10 - 0.54000000 -# -As ALLELECTRON ALL - 8 15 10 - 0.52000000 -# -Se ALLELECTRON ALL - 8 16 10 - 0.51000000 -# -Br ALLELECTRON ALL - 8 17 10 - 0.50000000 -# -Kr - ALLELECTRON ALL - 8 18 10 - 0.50000000 -################################################################################ -# -# Pseudopotentials of Goedecker, Teter and Hutter (GTH) -# optimized for the exchange-correlation functional -# PADE, which is the default for LDA. -# -################################################################################ -# -# BLYP functional -# -################################################################################ -# -H GTH-BLYP-q1 - 1 - 0.20000000 2 -4.19596147 0.73049821 - 0 -# -He GTH-BLYP-q2 - 2 - 0.20000000 2 -9.14737128 1.71197792 - 0 -# -Li GTH-BLYP-q3 - 3 - 0.40000000 4 -14.11679756 9.67724760 -1.79886461 0.08624957 - 0 -# -Be GTH-BLYP-q4 - 4 - 0.32500000 4 -24.08977105 17.30275720 -3.34561015 0.16601474 - 0 -# -B GTH-BLYP-q3 - 2 1 - 0.42407181 2 -6.10890761 0.98586957 - 2 - 0.37086003 1 6.34339578 - 0.34936716 0 -# -C GTH-BLYP-q4 - 2 2 - 0.33806609 2 -9.13626871 1.42925956 - 2 - 0.30232223 1 9.66551228 - 0.28637912 0 -# -N GTH-BLYP-q5 - 2 3 - 0.28287094 2 -12.73646720 1.95107926 - 2 - 0.25523449 1 13.67893172 - 0.24313253 0 -# -O GTH-BLYP-q6 - 2 4 - 0.24342026 2 -16.99189235 2.56614206 - 2 - 0.22083140 1 18.38885102 - 0.21720070 0 -# -F GTH-BLYP-q7 - 2 5 - 0.21384014 2 -21.90241518 3.27597572 - 2 - 0.19459028 1 23.79658295 - 0.18786326 0 -# -Ne GTH-BLYP-q8 - 2 6 - 0.19000000 2 -28.61959769 4.15549516 - 2 - 0.17823784 2 27.95784886 0.83365601 - -1.07624528 - 0.15276372 1 0.33116999 -# -Na GTH-BLYP-q9 - 3 6 - 0.23396502 2 -2.68948346 -0.50947769 - 2 - 0.14977690 1 32.85715860 - 0.12319901 1 -13.99900802 -# -Mg GTH-BLYP-q10 - 4 6 - 0.20098403 2 -19.33029317 2.86005812 - 2 - 0.14107967 1 40.67473040 - 0.10456134 1 -10.73617094 -# -Al GTH-BLYP-q3 - 2 1 - 0.45000000 1 -7.66683204 - 2 - 0.49773601 2 6.46303151 -1.58386957 - 2.04476682 - 0.56545785 1 1.81826715 -# -Si GTH-BLYP-q4 - 2 2 - 0.44000000 1 -6.25958674 - 2 - 0.44465247 2 8.31460936 -2.33277947 - 3.01160535 - 0.50279207 1 2.33241791 -# -P GTH-BLYP-q5 - 2 3 - 0.43000000 1 -5.92953335 - 2 - 0.40286945 2 10.41483915 -3.13168757 - 4.04299126 - 0.45245811 1 2.95358263 -# -S GTH-BLYP-q6 - 2 4 - 0.42000000 1 -5.98880045 - 2 - 0.36973266 2 12.55648450 -3.91290459 - 5.05153810 - 0.41287571 1 3.58772114 -# -Cl GTH-BLYP-q7 - 2 5 - 0.41000000 1 -6.35705212 - 2 - 0.34311864 2 14.68134781 -4.64034312 - 5.99065720 - 0.38113517 1 4.22292428 -# -Ar GTH-BLYP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.32154985 2 16.80099893 -5.32871056 - 6.87933576 - 0.35544413 1 4.87719604 -# -Ca GTH-BLYP-q10 - 4 6 - 0.39000000 2 -4.03561119 -1.61257448 - 3 - 0.28936507 2 20.42566030 -7.23674813 - 9.34260166 - 0.31177925 2 7.53169389 -2.08537690 - 2.46745122 - 0.69141876 1 0.05522276 -# -Ti GTH-BLYP-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -V GTH-BLYP-q13 - 4 6 3 - 0.37500000 2 7.09567441 -0.32225919 - 3 - 0.32984260 2 1.99203993 4.73916314 - -6.11823331 - 0.24621323 2 -5.54974480 8.76420181 - -10.36994343 - 0.24115328 1 -9.44436162 -# -Cr GTH-BLYP-q14 - 3 6 5 - 0.37000000 2 5.81498098 -0.67571792 - 3 - 0.31671447 2 2.60698311 5.06715750 - -6.54167220 - 0.23961308 2 -4.66668172 7.57290229 - -8.96037883 - 0.22092939 1 -11.18989241 -# -Mn GTH-BLYP-q15 - 4 6 5 - 0.36500000 2 6.17870291 -0.44450988 - 3 - 0.29784355 2 1.69433567 6.39053422 - -8.25014420 - 0.24582549 2 -6.53742440 7.84591162 - -9.28340782 - 0.22244655 1 -11.66961579 -# -Fe GTH-BLYP-q16 - 4 6 6 - 0.36000000 2 7.01102510 -0.22274667 - 3 - 0.27620533 2 0.61149598 7.99235733 - -10.31808895 - 0.24713005 2 -8.71055592 8.68416924 - -10.27524761 - 0.22353398 1 -12.41150401 -# -Co GTH-BLYP-q17 - 4 6 7 - 0.35500000 2 3.43297847 0.61491331 - 3 - 0.27555403 2 0.19362864 9.18128009 - -11.85298162 - 0.24312795 2 -8.92204873 9.23263048 - -10.92419570 - 0.22362456 1 -11.75878279 -# -Ni GTH-BLYP-q18 - 4 6 8 - 0.35000000 2 4.07602942 0.23312841 - 3 - 0.25714683 2 0.09878517 10.14864210 - -13.10184061 - 0.24975271 2 -8.34861501 7.26677121 - -8.59815964 - 0.21247761 1 -13.67293293 -# -Cu GTH-BLYP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.43078178 3 10.29852604 -6.05837033 1.70054574 - 10.58726032 -4.39079021 - 3.48508169 - 0.55080544 2 2.74458701 -0.86295510 - 1.02106225 - 0.26558610 1 -12.66158247 -# -Zn GTH-BLYP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39855016 3 11.95945993 -8.66522085 2.80807710 - 15.75408976 -7.25042390 - 5.75484556 - 0.54556247 2 2.51050004 -0.44032483 - 0.52099937 - 0.25168465 1 -14.32309848 -# -Ge GTH-BLYP-q4 - 2 2 - 0.54000000 0 - 3 - 0.42737427 3 7.55651469 -0.07090242 -1.72596317 - -2.71574467 4.45641774 - -3.53717192 - 0.57489897 2 0.80056266 0.71307408 - -0.84372063 - 0.78547258 1 0.21870790 -# -Br GTH-BLYP-q7 - 2 5 - 0.50000000 0 - 3 - 0.43612268 3 6.23128313 0.21889262 -1.12467641 - -2.11187548 2.90390201 - -2.30490077 - 0.45379296 2 2.46574310 0.49636818 - -0.58731075 - 0.53315603 1 0.74724056 -# -Zr GTH-BLYP-q12 - 4 6 2 - 0.47000000 2 7.68287419 -1.83482397 - 3 - 0.26098833 2 22.58608773 -8.39346102 - 10.83591158 - 0.28950143 2 8.50003567 -5.29014739 - 6.25938680 - 0.57680902 2 0.04082300 0.26426022 - -0.29964293 -# -I GTH-BLYP-q7 - 2 5 - 0.56000000 1 13.73638610 - 3 - 0.58939001 3 0.21393489 0.88456526 -0.02067022 - -1.17558896 0.05337028 - -0.04236135 - 0.54232717 2 0.28721066 0.46932671 - -0.55531485 - 0.77040506 1 0.30709615 -# -Ba GTH-BLYP-q10 - 4 6 - 0.54000000 2 24.53545105 -2.47807384 - 4 - 0.48569784 2 0.09387924 1.15171729 - -1.48686063 - 0.39622579 2 0.84537359 -1.74106987 - 2.06006165 - 0.66014281 1 0.42755776 - 0.30049122 1 -19.65179380 -# -Ba GTH-BLYP-q2 - 2 - 1.20000000 0 - 3 - 1.03638675 3 1.42164527 -0.44534139 -0.07451309 - 0.45373771 0.19239197 - -0.15270639 - 1.25440147 2 0.73041014 -0.29211206 - 0.34563165 - 0.87881774 1 -0.85472852 -# -W GTH-BLYP-q14 - 4 6 4 - 0.54000000 2 6.68380890 -0.31709158 - 3 - 0.39238521 3 -1.92936041 4.30955402 2.23540296 - -1.92772713 -5.77178561 - 4.58121281 - 0.39242369 2 -5.22265341 6.11414396 - -7.23435270 - 0.37281208 2 -6.46250589 7.70934709 - -8.74157793 -# -################################################################################ -# -# BP functional -# -################################################################################ -# -H GTH-BP-q1 - 1 - 0.20000000 2 -4.18576872 0.72693955 - 0 -# -He GTH-BP-q2 - 2 - 0.20000000 2 -9.13007508 1.70547521 - 0 -# -Li GTH-BP-q3 - 3 - 0.40000000 4 -14.06056862 9.58589939 -1.77248513 0.08455183 - 0 -# -Be GTH-BP-q4 - 4 - 0.32500000 4 -24.05179710 17.25001598 -3.33397632 0.16556913 - 0 -# -B GTH-BP-q3 - 2 1 - 0.41689069 2 -5.92229378 0.92456157 - 2 - 0.37107711 1 6.29599634 - 0.35853552 0 -# -C GTH-BP-q4 - 2 2 - 0.33679692 2 -8.86848685 1.35447596 - 2 - 0.30241022 1 9.62271161 - 0.28961690 0 -# -N GTH-BP-q5 - 2 3 - 0.28309178 2 -12.45088915 1.87519554 - 2 - 0.25528977 1 13.63656889 - 0.24443710 0 -# -O GTH-BP-q6 - 2 4 - 0.24401839 2 -16.70590802 2.49292672 - 2 - 0.22086487 1 18.34759371 - 0.21290362 0 -# -F GTH-BP-q7 - 2 5 - 0.21448854 2 -21.61832219 3.20543202 - 2 - 0.19461036 1 23.75712327 - 0.18640875 0 -# -Ne GTH-BP-q8 - 2 6 - 0.19000000 2 -27.05603079 4.33563519 - 2 - 0.17609718 2 28.15075707 0.83365601 - -1.07624528 - 0.19349680 1 -0.24066336 -# -Na GTH-BP-q1 - 1 - 0.75473588 1 -2.13985326 - 2 - 0.72207334 2 2.08932802 -0.33891173 - 0.43753317 - 0.87531990 1 0.49722485 -# -Na GTH-BP-q9 - 3 6 - 0.21033221 2 1.69258850 0.50357981 - 2 - 0.13173054 1 40.12933608 - 0.14067337 1 -12.69190352 -# -Mg GTH-BP-q10 - 4 6 - 0.20344528 2 -19.14863290 2.82311627 - 2 - 0.14101308 1 40.61528144 - 0.10485644 1 -10.81236006 -# -Al GTH-BP-q3 - 2 1 - 0.45000000 1 -7.51792352 - 2 - 0.48626591 2 6.97775636 -1.91568248 - 2.47313545 - 0.56192765 1 1.85584177 -# -Si GTH-BP-q4 - 2 2 - 0.44000000 1 -6.31784112 - 2 - 0.43603553 2 8.90462481 -2.69406309 - 3.47802049 - 0.49841919 1 2.41937486 -# -P GTH-BP-q5 - 2 3 - 0.43000000 1 -5.89229627 - 2 - 0.39681575 2 10.93288778 -3.45803253 - 4.46430080 - 0.44912129 1 3.03004831 -# -S GTH-BP-q6 - 2 4 - 0.42000000 1 -6.03304243 - 2 - 0.36545997 2 13.05126503 -4.21706733 - 5.44421051 - 0.41024550 1 3.67822896 -# -Cl GTH-BP-q7 - 2 5 - 0.41000000 1 -6.39460178 - 2 - 0.34001772 2 15.11347341 -4.90811514 - 6.33634940 - 0.37914105 1 4.30633607 -# -Ar GTH-BP-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31922565 2 17.15805529 -5.55332249 - 7.16930851 - 0.35391145 1 4.94347383 -# -Ca GTH-BP-q10 - 4 6 - 0.39000000 2 -5.15066460 -1.27635919 - 3 - 0.29180561 2 20.37501847 -6.39225402 - 8.25236446 - 0.30585091 2 8.08679088 -2.35194765 - 2.78286198 - 0.69084590 1 0.05057463 -# -Sc GTH-BP-q11 - 4 6 1 - 0.38500000 2 8.15113811 -0.54578786 - 3 - 0.36408582 2 2.63374349 3.01189542 - -3.88834027 - 0.24337293 2 -2.59643301 7.97785435 - -9.43952457 - 0.25316272 1 -8.16168667 -# -Ti GTH-BP-q12 - 4 6 2 - 0.38000000 2 8.75240544 -0.72051287 - 3 - 0.33725619 2 2.57793688 3.67192953 - -4.74044064 - 0.24244686 2 -4.63571761 8.84700754 - -10.46792049 - 0.24327738 1 -9.40815808 -# -V GTH-BP-q13 - 4 6 3 - 0.37500000 2 7.15179161 -0.34356487 - 3 - 0.32978741 2 1.96706044 4.72624160 - -6.10155167 - 0.24617385 2 -5.58236403 8.79691014 - -10.40864444 - 0.24115908 1 -9.44742960 -# -Cr GTH-BP-q14 - 3 6 5 - 0.37000000 2 5.65864275 -0.68098927 - 3 - 0.31450745 2 2.82535174 5.00194988 - -6.45748952 - 0.24079099 2 -4.43722064 7.25268232 - -8.58148945 - 0.22035720 1 -11.18549799 -# -Mn GTH-BP-q15 - 4 6 5 - 0.36500000 2 6.08697327 -0.45767881 - 3 - 0.29664936 2 1.82641604 6.37301365 - -8.22752524 - 0.24691092 2 -6.51555304 7.91051030 - -9.35984201 - 0.22235797 1 -11.61828411 -# -Fe GTH-BP-q16 - 4 6 6 - 0.36000000 2 6.76627078 -0.22960467 - 3 - 0.27801949 2 0.64092335 7.90310889 - -10.20286971 - 0.25211093 2 -7.91342590 7.66613465 - -9.07069285 - 0.22286543 1 -12.38774903 -# -Co GTH-BP-q17 - 4 6 7 - 0.35500000 2 3.11870813 0.60978675 - 3 - 0.27344715 2 0.60869990 9.05959793 - -11.69589063 - 0.24486484 2 -8.73194160 9.19441838 - -10.87898254 - 0.22321373 1 -11.65940289 -# -Ni GTH-BP-q18 - 4 6 8 - 0.35000000 2 1.98092026 0.67873534 - 3 - 0.26151729 2 0.64051423 9.97129765 - -12.87288991 - 0.22299669 2 -11.03584887 12.32415881 - -14.58214136 - 0.21531615 1 -12.60737765 -# -Cu GTH-BP-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42826021 3 9.92997278 -6.73378071 2.06123370 - 12.04587038 -5.32208253 - 4.22427205 - 0.56179993 2 2.52706517 -0.76026621 - 0.89955911 - 0.26481830 1 -12.79028986 -# -Zn GTH-BP-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.39853504 3 11.71430184 -8.95271466 3.10389577 - 16.60639177 -8.01422441 - 6.36109342 - 0.54277993 2 2.59454952 -0.56410898 - 0.66746275 - 0.25119891 1 -14.42369639 -# -Zr GTH-BP-q12 - 4 6 2 - 0.47000000 2 7.71710396 -1.87349588 - 3 - 0.26012850 2 23.33316266 -8.48756302 - 10.95739674 - 0.28909449 2 8.57471102 -5.33803887 - 6.31605277 - 0.57923104 2 0.03180631 0.27415481 - -0.31086233 -# -Ru GTH-BP-q16 - 3 6 7 - 0.43000000 2 14.95348689 -0.02426473 - 3 - 0.35723814 2 -1.36117090 5.92761103 - -7.65251293 - 0.36153743 2 -4.67111662 4.55280703 - -5.38695393 - 0.47093469 2 0.51873585 -2.29176040 - 2.59861204 -# -Cs GTH-BP-q1 - 1 - 1.20000000 0 - 3 - 1.15311278 3 0.93256439 0.00814108 -0.14921814 - -0.25321342 0.38527959 - -0.30580619 - 1.29745832 2 0.63229903 -0.43114835 - 0.51014161 - 1.01147944 1 -0.69777439 -# -Cs GTH-BP-q9 - 3 6 - 0.54000000 2 33.18925821 -2.80669630 - 4 - 0.44888547 2 -3.15382781 3.31288554 - -4.27691685 - 0.36087547 2 -5.24766705 3.25354825 - -3.84965020 - 0.76171895 1 0.18517971 - 0.33862935 1 -16.82118432 -# -################################################################################ -# -# HCTH120 functional -# -################################################################################ -# -H GTH-HCTH120-q1 - 1 - 0.20000000 2 -4.17956174 0.72571934 - 0 -# -O GTH-HCTH120-q6 - 2 4 - 0.24476117 2 -16.35853832 2.42680904 - 2 - 0.22092765 1 18.29885210 - 0.21259318 0 -# -Ar GTH-HCTH120-q8 - 2 6 - 0.40000000 1 -7.01660399 - 2 - 0.31726372 2 17.43470209 -5.68655497 - 7.34131090 - 0.35199759 1 4.99753699 -# -################################################################################ -# -# HCTH407 functional -# -################################################################################ -# -H GTH-HCTH407-q1 - 1 - 0.20000000 2 -4.17855435 0.72595112 - 0 -# -O GTH-HCTH407-q6 - 2 4 - 0.24634413 2 -16.39807931 2.45634724 - 2 - 0.22101140 1 18.29754812 - 0.21441275 0 -# -################################################################################ -# -# PADE functional -# -################################################################################ -# -H GTH-PADE-q1 - 1 - 0.20000000 2 -4.18023680 0.72507482 - 0 -# -He GTH-PADE-q2 - 2 - 0.20000000 2 -9.11202340 1.69836797 - 0 -# -Li GTH-PADE-q1 - 1 - 0.78755305 2 -1.89261247 0.28605968 - 2 - 0.66637518 1 1.85881111 - 1.07930561 1 -0.00589504 -# -Li GTH-PADE-q3 - 3 - 0.40000000 4 -14.03486849 9.55347627 -1.76648817 0.08436998 - 0 -# -Be GTH-PADE-q2 - 2 - 0.73900865 2 -2.59295078 0.35483893 - 2 - 0.52879656 1 3.06166591 - 0.65815348 1 0.09246196 -# -Be GTH-PADE-q4 - 4 - 0.32500000 4 -24.01504092 17.20401444 -3.32639018 0.16541943 - 0 -# -B GTH-PADE-q3 - 2 1 - 0.43392956 2 -5.57864173 0.80425145 - 2 - 0.37384326 1 6.23392822 - 0.36039317 0 -# -C GTH-PADE-q4 - 2 2 - 0.34883045 2 -8.51377110 1.22843203 - 2 - 0.30455321 1 9.52284179 - 0.23267731 0 -# -N GTH-PADE-q5 - 2 3 - 0.28917923 2 -12.23481988 1.76640728 - 2 - 0.25660487 1 13.55224272 - 0.27013369 0 -# -O GTH-PADE-q6 - 2 4 - 0.24762086 2 -16.58031797 2.39570092 - 2 - 0.22178614 1 18.26691718 - 0.25682890 0 -# -F GTH-PADE-q7 - 2 5 - 0.21852465 2 -21.30736112 3.07286942 - 2 - 0.19556721 1 23.58494211 - 0.17426832 0 -# -Ne GTH-PADE-q8 - 2 6 - 0.19000000 2 -27.69285182 4.00590585 - 2 - 0.17948804 2 28.50609828 0.41682801 - -1.07624528 - 0.21491271 1 -0.00008991 -# -Na GTH-PADE-q1 - 1 - 0.88550938 1 -1.23886713 - 2 - 0.66110390 2 1.84727135 -0.22540903 - 0.58200362 - 0.85711928 1 0.47113258 -# -Na GTH-PADE-q9 - 3 6 - 0.24631780 2 -7.54559253 1.12599671 - 2 - 0.14125125 1 36.55698653 - 0.13966840 1 -10.39208332 -# -Mg GTH-PADE-q10 - 4 6 - 0.21094954 2 -19.41900751 2.87133099 - 2 - 0.14154696 1 40.31662629 - 0.10546902 1 -10.89111329 -# -Mg GTH-PADE-q2 - 2 - 0.65181169 1 -2.86429746 - 2 - 0.55647814 2 2.97095712 -0.51508390 - 1.32994091 - 0.67756881 1 1.04988101 -# -Al GTH-PADE-q3 - 2 1 - 0.45000000 1 -8.49135116 - 2 - 0.46010427 2 5.08833953 -1.03784325 - 2.67969975 - 0.53674439 1 2.19343827 -# -Si GTH-PADE-q4 - 2 2 - 0.44000000 1 -7.33610297 - 2 - 0.42273813 2 5.90692831 -1.26189397 - 3.25819622 - 0.48427842 1 2.72701346 -# -P GTH-PADE-q5 - 2 3 - 0.43000000 1 -6.65421981 - 2 - 0.38980284 2 6.84213556 -1.49369090 - 3.85669332 - 0.44079585 1 3.28260592 -# -S GTH-PADE-q6 - 2 4 - 0.42000000 1 -6.55449184 - 2 - 0.36175665 2 7.90530250 -1.73188130 - 4.47169830 - 0.40528502 1 3.86657900 -# -Cl GTH-PADE-q7 - 2 5 - 0.41000000 1 -6.86475431 - 2 - 0.33820832 2 9.06223968 -1.96193036 - 5.06568240 - 0.37613709 1 4.46587640 -# -Ar GTH-PADE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31738081 2 10.24948699 -2.16984522 - 5.60251627 - 0.35161921 1 4.97880101 -# -K GTH-PADE-q1 - 1 - 0.95000000 0 - 3 - 0.95536396 3 0.91461200 -0.11136800 -0.07324712 - 0.28755094 0.18912326 - -0.30022386 - 1.08641063 2 0.31546177 -0.02881727 - 0.06819409 - 0.72060608 1 -1.52951361 -# -K GTH-PADE-q9 - 3 6 - 0.40000000 2 -4.98934751 -0.75604821 - 2 - 0.29482550 2 11.23870466 -2.73733893 - 7.06777871 - 0.32235865 2 5.25670239 -0.39677748 - 0.93894690 -# -Ca GTH-PADE-q10 - 4 6 - 0.39000000 2 -4.92814602 -1.23285409 - 3 - 0.28190948 2 12.35233956 -2.96571964 - 7.65745518 - 0.31034528 2 5.72242348 -0.39028860 - 0.92359141 - 0.90433011 1 0.01680633 -# -Ca GTH-PADE-q2 - 2 - 0.80000000 0 - 3 - 0.66973721 3 1.64501442 -0.59004546 0.07221571 - 1.52349082 -0.18646017 - 0.29599634 - 0.94647402 2 0.58547894 -0.05338365 - 0.12632878 - 0.52654998 1 -3.03232095 -# -Sc GTH-PADE-q11 - 4 6 1 - 0.38500000 2 7.42503638 -0.48985155 - 3 - 0.35970653 2 6.11958455 0.99282105 - -2.56345293 - 0.24323416 2 6.37661838 2.54239924 - -6.01641469 - 0.25294463 1 -8.02089177 -# -Sc GTH-PADE-q3 - 2 0 1 - 0.75000000 0 - 3 - 0.59707941 3 1.83576833 -0.67169514 0.34607449 - 1.73430939 -0.89356049 - 1.41848330 - 0.84799438 2 0.78412669 -0.10426371 - 0.24673297 - 0.45465318 1 -3.85924078 -# -Ti GTH-PADE-q12 - 4 6 2 - 0.38000000 2 7.54878947 -0.58837666 - 3 - 0.33423466 2 6.92573970 1.21689330 - -3.14200499 - 0.24241582 2 5.07908650 2.65559321 - -6.28428053 - 0.24294750 1 -9.12589591 -# -Ti GTH-PADE-q4 - 2 0 2 - 0.72000000 0 - 3 - 0.52841076 3 1.86661330 -0.55779994 0.89250253 - 1.44023325 -2.30443161 - 3.65817177 - 0.79114554 2 0.96791577 -0.11016023 - 0.26068669 - 0.40871178 1 -4.82645635 -# -V GTH-PADE-q13 - 4 6 3 - 0.37500000 2 4.94129058 -0.09644336 - 3 - 0.32665112 2 7.65939048 1.50745391 - -3.89222925 - 0.24640748 2 4.25623049 2.51062024 - -5.94121187 - 0.24079150 1 -8.82851757 -# -V GTH-PADE-q5 - 2 0 3 - 0.69000000 0 - 3 - 0.51470421 3 2.20866978 -0.73461318 0.75055919 - 1.89676307 -1.93793550 - 3.07637723 - 0.74350381 2 1.11575121 -0.12113126 - 0.28664887 - 0.37488959 1 -5.84163317 -# -Cr GTH-PADE-q14 - 3 6 5 - 0.37000000 2 5.11336166 -0.64681932 - 3 - 0.30601140 2 8.61783515 1.60252229 - -4.13769475 - 0.24108963 2 3.16158758 2.12679104 - -5.03290619 - 0.21957702 1 -11.15786828 -# -Cr GTH-PADE-q6 - 1 0 5 - 0.66000000 0 - 3 - 0.49857767 3 2.40075556 -0.80261251 0.72025801 - 2.07233658 -1.85969818 - 2.95217934 - 0.71976824 2 1.14555658 -0.11757619 - 0.27823604 - 0.35434060 1 -6.61587832 -# -Mn GTH-PADE-q15 - 4 6 5 - 0.36500000 2 6.74868332 -0.57656900 - 3 - 0.28075266 2 9.37953150 2.15929667 - -5.57528002 - 0.25453567 2 0.37117568 1.78710271 - -4.22905690 - 0.22142210 1 -12.11538453 -# -Mn GTH-PADE-q7 - 2 0 5 - 0.64000000 0 - 3 - 0.48124608 3 2.79903057 -0.96286281 0.62594958 - 2.48610107 -1.61619487 - 2.56562982 - 0.66930432 2 1.36877564 -0.13385695 - 0.31676337 - 0.32776314 1 -7.99541785 -# -Fe GTH-PADE-q16 - 4 6 6 - 0.36000000 2 5.39250667 -0.03006638 - 3 - 0.26926810 2 10.19372276 2.64717717 - -6.83498206 - 0.24768563 2 0.14561261 2.21217195 - -5.23495429 - 0.22302105 1 -12.02694100 -# -Fe GTH-PADE-q8 - 2 0 6 - 0.61000000 0 - 3 - 0.45448201 3 3.01664046 -1.00040646 0.79478164 - 2.58303836 -2.05211737 - 3.25763534 - 0.63890282 2 1.49964199 -0.13812935 - 0.32687369 - 0.30873177 1 -9.14535371 -# -Co GTH-PADE-q17 - 4 6 7 - 0.35500000 2 3.41839094 0.48207819 - 3 - 0.25914047 2 11.19522589 3.03867482 - -7.84582466 - 0.25142451 2 -0.55146375 1.96043557 - -4.63923731 - 0.22166454 1 -12.07535366 -# -Co GTH-PADE-q9 - 2 0 7 - 0.58000000 0 - 3 - 0.44045735 3 3.33497825 -1.11276628 0.75413363 - 2.87315017 -1.94716465 - 3.09102805 - 0.61004847 2 1.63400481 -0.15047260 - 0.35608316 - 0.29166058 1 -10.35880017 -# -Ni GTH-PADE-q10 - 2 0 8 - 0.56000000 0 - 3 - 0.42539870 3 3.61965071 -1.19635099 0.74622158 - 3.08896496 -1.92673583 - 3.05859831 - 0.58408076 2 1.74222007 -0.16325873 - 0.38634067 - 0.27811348 1 -11.60842823 -# -Ni GTH-PADE-q18 - 4 6 8 - 0.35000000 2 3.61031072 0.44963832 - 3 - 0.24510489 2 12.16113071 3.51625420 - -9.07892931 - 0.23474136 2 -0.82062357 2.54774737 - -6.02907069 - 0.21494950 1 -13.39506212 -# -Cu GTH-PADE-q1 - 1 - 0.58000000 0 - 3 - 0.84328288 3 0.97578662 0.31838619 -0.03250652 - -0.82206962 0.08393146 - -0.13323707 - 1.08954266 2 0.02457986 0.10522210 - -0.24900093 - 1.29160225 1 -0.06529208 -# -Cu GTH-PADE-q11 - 1 0 10 - 0.53000000 0 - 3 - 0.42373431 3 3.88805001 -1.26901549 0.55872509 - 3.27658391 -1.44262198 - 2.29009139 - 0.57217697 2 1.75127242 -0.15844220 - 0.37494269 - 0.26614275 1 -12.67695749 -# -Zn GTH-PADE-q12 - 2 0 10 - 0.51000000 0 - 3 - 0.40086620 3 4.27870973 -1.40486350 0.69522313 - 3.62734196 -1.79505840 - 2.84956686 - 0.53961806 2 2.02388400 -0.18244417 - 0.43174171 - 0.25215059 1 -14.33836841 -# -Zn GTH-PADE-q2 - 2 - 0.57000000 0 - 3 - 0.64071219 3 2.08855724 0.08453570 -0.22965773 - -0.21827024 0.59297371 - -0.94131659 - 0.96760483 2 0.16354600 0.09596150 - -0.22708635 - 1.33035200 1 0.01048578 -# -Zn GTH-PADE-q20 - 4 6 10 - 0.34000000 2 -0.62164886 1.27422289 - 3 - 0.23892824 2 0.30844368 12.35877752 - -15.95511318 - 0.23960139 2 -9.43744220 8.39596370 - -9.93423822 - 0.20656246 1 -14.03217427 -# -Ga GTH-PADE-q13 - 3 0 10 - 0.49000000 0 - 3 - 0.38471302 3 4.83177912 -1.64143552 0.69123928 - 4.23816829 -1.78477215 - 2.83323796 - 0.58613014 2 1.94052725 0.12666261 - -0.29973843 - 0.24080302 1 -15.79567538 -# -Ga GTH-PADE-q3 - 2 1 - 0.56000000 0 - 3 - 0.61079074 3 2.36932516 0.09644314 -0.13462450 - -0.24901512 0.34759896 - -0.55179624 - 0.70459583 2 0.74630529 0.21683799 - -0.51313234 - 0.98257967 1 0.07543656 -# -Ge GTH-PADE-q4 - 2 2 - 0.54000000 0 - 3 - 0.49374254 3 3.82689099 -0.42611775 -0.32795553 - 1.10023129 0.84677753 - -1.34421765 - 0.60106438 2 1.36251781 0.26511216 - -0.62736987 - 0.78836851 1 0.19120485 -# -As GTH-PADE-q5 - 2 3 - 0.52000000 0 - 3 - 0.45640025 3 4.56076106 -0.65545935 -0.33517391 - 1.69238876 0.86541531 - -1.37380421 - 0.55056168 2 1.81224664 0.27329186 - -0.64672658 - 0.68528272 1 0.31237276 -# -Se GTH-PADE-q6 - 2 4 - 0.51000000 0 - 3 - 0.43253108 3 5.14513084 -0.79473967 -0.33405137 - 2.05200900 0.86251693 - -1.36920317 - 0.47247252 2 2.85880607 0.24960384 - -0.59067050 - 0.61342013 1 0.43482888 -# -Br GTH-PADE-q7 - 2 5 - 0.50000000 0 - 3 - 0.42820734 3 5.39883713 -0.70499608 -0.32301656 - 1.82029205 0.83402517 - -1.32397392 - 0.45532308 2 3.10882269 0.26715405 - -0.63220188 - 0.55784727 1 0.55590294 -# -Kr GTH-PADE-q8 - 2 6 - 0.50000000 0 - 3 - 0.41075893 3 5.91119429 -0.76196004 -0.35573234 - 1.96737236 0.91849694 - -1.45806869 - 0.43025641 2 3.52435692 0.29208431 - -0.69119763 - 0.51712005 1 0.62922850 -# -Rb GTH-PADE-q1 - 1 - 1.09620685 2 0.84733274 -0.74812032 - 3 - 0.95569909 3 0.88746022 -0.34976454 -0.00164684 - 0.90308815 0.00425212 - -0.00675003 - 1.15668058 2 0.46173448 -0.14203355 - 0.33611273 - 0.66432256 1 -1.36293829 -# -Rb GTH-PADE-q9 - 3 6 - 0.49000000 2 4.50415106 -0.74101810 - 3 - 0.28230077 2 9.53632920 -3.67415744 - 9.48663373 - 0.30188614 2 2.20959243 -2.31371511 - 5.47524928 - 0.51489528 1 0.44937574 -# -Sr GTH-PADE-q10 - 4 6 - 0.48000000 2 5.57145509 -1.07996304 - 3 - 0.27544056 2 9.99513531 -3.61608019 - 9.33667892 - 0.30224313 2 3.16912572 -1.71111259 - 4.04923144 - 0.50204544 1 0.43872821 -# -Sr GTH-PADE-q2 - 2 - 1.01000000 2 0.68474888 -0.06212465 - 3 - 0.83756431 3 1.20039504 -0.35889978 -0.07706135 - 0.92667525 0.19897155 - -0.31585755 - 1.17417825 2 0.43998339 -0.00771915 - 0.01826685 - 0.74317548 1 -1.38699026 -# -Y GTH-PADE-q11 - 4 6 1 - 0.47500000 2 6.89262113 -1.44841137 - 3 - 0.25929613 2 11.06849407 -4.05874563 - 10.47963616 - 0.28851147 2 3.01907548 -1.80967898 - 4.28248210 - 0.50364209 2 0.33991901 -0.00795600 - 0.01804251 -# -Y GTH-PADE-q3 - 2 0 1 - 0.90000000 1 -0.34389132 - 3 - 0.78245699 3 1.52065466 -0.57489340 -0.04611453 - 1.48436836 0.11906721 - -0.18901334 - 1.00807397 2 0.79309422 -0.05899974 - 0.13961886 - 0.65385059 2 -1.25692979 0.03323415 - -0.07536797 -# -Zr GTH-PADE-q12 - 4 6 2 - 0.47000000 2 6.34261837 -1.73217100 - 3 - 0.26250960 2 11.10177456 -3.71411720 - 9.58980939 - 0.28881376 2 3.44681955 -1.78708731 - 4.22902044 - 0.58825239 2 0.33463695 0.08621617 - -0.19551990 -# -Zr GTH-PADE-q4 - 2 0 2 - 0.75000000 1 -0.78261098 - 3 - 0.64999821 3 1.73987747 -0.92494916 0.29407499 - 2.38820846 -0.75929835 - 1.20534876 - 0.87440769 2 1.01829381 -0.22321509 - 0.52822332 - 0.63066761 2 -1.17391058 -0.09356197 - 0.21217861 -# -Nb GTH-PADE-q13 - 3 6 4 - 0.46000000 2 6.49406426 -1.83768021 - 3 - 0.24868531 2 12.40267367 -4.40226810 - 11.36660736 - 0.27339385 2 3.77628144 -2.07243755 - 4.90428236 - 0.46303255 2 0.41535030 -0.03813977 - 0.08649287 -# -Nb GTH-PADE-q5 - 1 0 4 - 0.72400000 1 4.02105754 - 3 - 0.69970828 2 1.53265135 -0.55316427 - 1.42826399 - 0.84667164 2 0.60967518 -0.25218878 - 0.59678758 - 0.51607226 2 -2.69682992 0.74741000 - -1.69496657 -# -Mo GTH-PADE-q14 - 3 6 5 - 0.45000000 2 6.28568221 -2.23304572 - 3 - 0.25315413 2 12.32297742 -3.96895187 - 10.24778966 - 0.27580605 2 4.24039118 -1.98494381 - 4.69723438 - 0.58239730 2 0.40037465 0.13423957 - -0.30442674 -# -Mo GTH-PADE-q6 - 1 0 5 - 0.69900000 1 7.99586821 - 3 - 0.67812595 2 1.28960728 -0.38656751 - 0.99811301 - 0.80077140 2 0.30141227 -0.31338933 - 0.74161451 - 0.45338393 2 -2.80970771 3.00775463 - -6.82094635 -# -Tc GTH-PADE-q15 - 3 6 6 - 0.43000001 2 14.91001129 1.04638147 - 3 - 0.36972111 2 3.91740844 2.04044213 - -5.26839892 - 0.35777235 2 -0.27000007 1.57949660 - -3.73777116 - 0.51048733 2 -1.58670910 -0.49930056 - 1.13230724 -# -Tc GTH-PADE-q7 - 1 0 6 - 0.67300000 1 13.31538067 - 3 - 0.67761188 2 0.81921767 -0.13495785 - 0.34845968 - 0.78427538 2 0.02867266 -0.27820911 - 0.65836292 - 0.51988975 2 -5.98422427 -0.31829379 - 0.72182246 -# -Ru GTH-PADE-q16 - 3 6 7 - 0.43000000 2 13.58257130 0.59622675 - 3 - 0.36408374 2 4.48063220 2.04055059 - -5.26867898 - 0.36405317 2 -0.32037214 1.29296495 - -3.05971352 - 0.49585036 2 -1.59787017 -0.51393501 - 1.16549505 -# -Ru GTH-PADE-q8 - 1 0 7 - 0.64721429 1 8.68772333 - 3 - 0.62565612 2 1.63786602 -0.51484914 - 1.32933477 - 0.74642487 2 0.63901157 -0.27483407 - 0.65037612 - 0.44035802 2 -4.88336495 1.35098513 - -3.06374629 -# -Rh GTH-PADE-q17 - 3 6 8 - 0.42000000 2 15.22501231 0.41591144 - 3 - 0.35005185 2 4.71529244 2.24847003 - -5.80552464 - 0.35025339 2 -0.50469386 1.42536937 - -3.37303956 - 0.49694980 2 -1.68559431 -0.61192128 - 1.38770701 -# -Rh GTH-PADE-q9 - 1 0 8 - 0.62142857 1 5.39796233 - 3 - 0.59807882 2 2.24211131 -0.83330982 - 2.15159669 - 0.70958567 2 1.15527830 -0.29785195 - 0.70484635 - 0.36920687 2 -1.05305819 4.81701344 - -10.92395969 -# -Pd GTH-PADE-q10 - 0 0 10 - 0.59600000 1 5.20966476 - 3 - 0.58220422 2 2.41107608 -0.89811394 - 2.31892024 - 0.68878713 2 1.22725330 -0.32032214 - 0.75802053 - 0.44283523 2 -4.37713124 -0.18223540 - 0.41327105 -# -Pd GTH-PADE-q18 - 2 6 10 - 0.41000000 2 7.74080288 -3.49552344 - 3 - 0.22665064 2 15.68903474 -5.05860804 - 13.06126979 - 0.26538109 2 6.38482203 -1.11592132 - 2.64075183 - 0.46990217 2 0.62474589 0.10712927 - -0.24294634 -# -Ag GTH-PADE-q1 - 1 - 0.65000000 1 -2.37606096 - 3 - 1.01270456 3 0.89793134 0.28982424 0.00726736 - -0.74832297 -0.01876424 - 0.02978730 - 1.23584202 2 0.13008068 0.11726324 - -0.27749548 - 1.01615913 1 -0.03884235 -# -Ag GTH-PADE-q11 - 1 0 10 - 0.57000000 1 1.01705324 - 3 - 0.49890039 3 2.99028401 -1.51526425 0.53817162 - 3.91239548 -1.38955314 - 2.20584723 - 0.63000853 2 1.81396786 -0.55123072 - 1.30444997 - 0.38765955 2 -3.42007573 0.44975502 - -1.01994852 -# -Cd GTH-PADE-q12 - 2 0 10 - 0.55000000 1 2.38271306 - 3 - 0.49150479 3 3.20793247 -1.60378823 0.38651363 - 4.14096341 -0.99797391 - 1.58423446 - 0.59856481 2 1.94014994 -0.64058146 - 1.51589242 - 0.37787436 2 -4.19007193 0.33960669 - -0.77015558 -# -Cd GTH-PADE-q2 - 2 - 0.62500000 1 -1.79683799 - 3 - 0.82846467 3 1.48529241 0.16450606 -0.09953846 - -0.42475283 0.25700719 - -0.40798627 - 0.97287254 2 0.46920843 0.18936149 - -0.44811107 - 1.24094900 1 0.06541164 -# -In GTH-PADE-q13 - 2 1 10 - 0.53000000 1 2.39540385 - 3 - 0.47408054 3 3.55441064 -1.84126870 0.38183068 - 4.75413535 -0.98588258 - 1.56504008 - 0.55981945 2 2.22366425 -0.86006177 - 2.03527762 - 0.36048751 2 -4.56641372 0.34120718 - -0.77378515 -# -In GTH-PADE-q3 - 2 1 - 0.61000000 1 2.86577676 - 3 - 0.77060197 3 1.25619360 0.15385620 -0.06790534 - -0.39725499 0.17533083 - -0.27832906 - 0.85813160 2 0.49445864 0.16091263 - -0.38078878 - 1.08869090 1 0.12920778 -# -Sn GTH-PADE-q4 - 2 2 - 0.60500000 1 4.61091234 - 3 - 0.66354369 3 1.64879146 0.05498623 -0.14066273 - -0.14197384 0.36318961 - -0.57654563 - 0.74586492 2 0.76935544 0.18807652 - -0.44507028 - 0.94445897 1 0.22511508 -# -Sb GTH-PADE-q5 - 2 3 - 0.59000000 1 6.68022783 - 3 - 0.59768356 3 1.95147672 -0.01453812 -0.19191821 - 0.03753727 0.49553069 - -0.78663058 - 0.67212204 2 0.97031285 0.19722998 - -0.46673132 - 0.85655729 1 0.30010262 -# -Te GTH-PADE-q6 - 2 4 - 0.57500000 1 9.38708481 - 3 - 0.55645602 3 2.04689031 0.01136047 -0.21497109 - -0.02933260 0.55505297 - -0.88111927 - 0.61526187 2 1.03347754 0.20333245 - -0.48117240 - 0.80510072 1 0.31741073 -# -I GTH-PADE-q7 - 2 5 - 0.56000000 1 14.66182521 - 3 - 0.55283008 3 1.33805374 0.32333643 -0.11404312 - -0.83485108 0.29445806 - -0.46743768 - 0.56225147 2 0.67449617 0.24415947 - -0.57778677 - 0.79432495 1 0.22434543 -# -Xe GTH-PADE-q8 - 2 6 - 0.56000000 1 12.73427972 - 3 - 0.50737118 3 2.23645069 0.15629453 -0.27630330 - -0.40355073 0.71341207 - -1.13250655 - 0.54102371 2 1.13004299 0.31810090 - -0.75276413 - 0.72982111 1 0.28013078 -# -Cs GTH-PADE-q1 - 1 - 1.20000000 0 - 3 - 1.22473727 3 0.61152657 -0.09288578 -0.07173455 - 0.23983004 0.18521782 - -0.29402418 - 1.28047759 2 0.24489277 -0.09604275 - 0.22727863 - 1.10752212 1 -0.54216260 -# -Cs GTH-PADE-q9 - 3 6 - 0.54000000 2 35.23443810 -3.31807009 - 4 - 0.45682103 2 -0.28237849 1.07705949 - -2.78095565 - 0.36246700 2 -2.69673321 0.96809883 - -2.29093996 - 0.76146205 1 0.18375440 - 0.33350703 1 -17.94825944 -# -Ba GTH-PADE-q10 - 4 6 - 0.54000000 2 24.47865325 -2.50084994 - 4 - 0.51477613 2 1.04672903 0.37847454 - -0.97721707 - 0.37519011 2 -0.20243912 -0.28749217 - 0.68033065 - 0.66540319 1 0.37841850 - 0.30492043 1 -18.79520777 -# -Ba GTH-PADE-q2 - 2 - 1.20000000 0 - 3 - 1.01618684 3 0.92259259 -0.29570030 -0.08135711 - 0.76349489 0.21006316 - -0.33346493 - 1.24987991 2 0.44716819 -0.06384326 - 0.15108073 - 0.93715823 1 -0.71893382 -# -La GTH-PADE-q11 - 4 6 1 - 0.53500000 2 19.90930823 -1.47483023 - 4 - 0.55177542 2 1.29327192 0.43447877 - -1.12181937 - 0.47630806 3 1.17252682 0.35023609 0.00887640 - -0.82880986 -0.02100539 - 0.02985728 - 0.62667220 1 0.32837704 - 0.29931017 1 -18.26943896 -# -Ce GTH-PADE-q12 - 4 6 0 2 - 0.53500000 2 18.84746984 -0.76563607 - 4 - 0.52179048 2 1.32161643 0.65857911 - -1.70044394 - 0.47032440 2 0.97264078 0.61330161 - -1.45133651 - 0.70359268 1 0.07424079 - 0.30671668 1 -17.21478997 -# -Pr GTH-PADE-q13 - 4 6 0 3 - 0.53208333 2 18.42473909 -0.65766893 - 4 - 0.52684996 2 1.01262106 0.66537143 - -1.71798165 - 0.45889736 2 1.11706004 0.78265878 - -1.85210872 - 0.74760989 1 0.01757109 - 0.30077296 1 -17.89711891 -# -Nd GTH-PADE-q14 - 4 6 0 4 - 0.52916670 2 17.81503043 -0.59479767 - 4 - 0.50299986 2 1.52910988 0.83413680 - -2.15373194 - 0.46701290 2 0.72155346 0.69619548 - -1.64749920 - 0.32528958 1 -0.54324017 - 0.29474281 1 -18.52022760 -# -Pm GTH-PADE-q15 - 4 6 0 5 - 0.52625000 2 18.25172292 -0.49210744 - 4 - 0.48987856 2 1.30897757 0.97124774 - -2.50775088 - 0.47226017 2 0.16051238 0.66146221 - -1.56530528 - 0.47370914 1 -0.42995241 - 0.29152652 1 -19.30505668 -# -Sm GTH-PADE-q16 - 4 6 0 6 - 0.52333337 2 17.20679172 -0.53280292 - 4 - 0.47967676 2 1.72363519 1.02996853 - -2.65936731 - 0.49059775 2 -0.08240311 0.46948681 - -1.11100858 - 0.47084026 1 -0.41063034 - 0.28404049 1 -19.98429201 -# -Eu GTH-PADE-q17 - 4 6 0 7 - 0.52041668 2 17.37351625 -0.64846778 - 4 - 0.46904261 2 1.76363790 1.12972280 - -2.91693172 - 0.44590722 2 0.51804594 0.90228057 - -2.13518555 - 0.49003840 1 -0.42611996 - 0.27840128 1 -20.94652763 -# -Gd GTH-PADE-q18 - 4 6 0 8 - 0.51750004 2 17.51255640 -0.71953420 - 4 - 0.46201372 2 1.55185591 1.18850339 - -3.06870256 - 0.45695327 2 -0.05834713 0.71741382 - -1.69771095 - 0.48236813 1 -0.56260077 - 0.27338980 1 -21.92349011 -# -Tb GTH-PADE-q19 - 4 6 0 9 - 0.51458335 2 17.60361623 -0.82808004 - 4 - 0.44869440 2 1.71848088 1.33046245 - -3.43523929 - 0.42422013 2 0.56239978 1.17553634 - -2.78182671 - 0.48280866 1 -0.62580219 - 0.26825995 1 -22.91169709 -# -Dy GTH-PADE-q20 - 4 6 0 10 - 0.51166666 2 16.99433138 -0.95529792 - 4 - 0.44059045 2 1.94031950 1.37870375 - -3.55979777 - 0.43464206 2 0.01431536 0.86469334 - -2.04623793 - 0.46722880 1 -0.66892417 - 0.26167045 1 -23.92235817 -# -Ho GTH-PADE-q21 - 4 6 0 11 - 0.50875002 2 16.78157003 -1.17351448 - 4 - 0.43221176 2 2.05279689 1.42314101 - -3.67453429 - 0.42013792 2 0.25329464 0.99529117 - -2.35528878 - 0.44713057 1 -0.74286267 - 0.25499226 1 -25.19721081 -# -Er GTH-PADE-q22 - 4 6 0 12 - 0.50583333 2 17.10529281 -1.43095318 - 4 - 0.41994801 2 2.14450257 1.54307528 - -3.98420323 - 0.41445530 2 0.05408736 0.96959341 - -2.29447680 - 0.41838497 1 -0.99900632 - 0.24912591 1 -26.69680936 -# -Tm GTH-PADE-q23 - 4 6 0 13 - 0.50291669 2 17.24729254 -1.62769708 - 4 - 0.41337286 2 1.94719583 1.59627195 - -4.12155644 - 0.40992301 2 -0.09449281 0.93984837 - -2.22408718 - 0.39287009 1 -1.35330770 - 0.24391696 1 -28.10415875 -# -Yb GTH-PADE-q24 - 4 6 0 14 - 0.50000000 2 17.35714421 -1.77391642 - 4 - 0.40230918 2 2.12077095 1.86019003 - -4.80298999 - 0.41435774 2 -0.92321216 0.70931244 - -1.67853959 - 0.44402468 1 -0.88996733 - 0.23829829 1 -29.93285367 -# -Lu GTH-PADE-q25 - 4 6 1 14 - 0.49700000 2 17.03705292 -1.66161023 - 4 - 0.39120615 2 2.18467779 2.10393860 - -5.43234610 - 0.39389567 2 -0.71981878 1.15101512 - -2.72379890 - 0.43651827 1 -1.17324513 - 0.23262926 1 -31.85226177 -# -Hf GTH-PADE-q12 - 4 6 2 - 0.56000000 2 5.13480056 0.52919062 - 3 - 0.42281035 3 2.56444209 2.32910852 0.27075363 - -6.01373234 -0.69908286 - 1.10975964 - 0.47268130 2 -1.02527490 0.79129612 - -1.87254839 - 0.42638752 2 1.45936326 2.32948018 - -5.28276448 -# -Ta GTH-PADE-q13 - 4 6 3 - 0.55000000 2 4.54623627 0.77942234 - 3 - 0.42185350 3 2.70813558 2.24282880 0.23120613 - -5.79095906 -0.59697167 - 0.94766314 - 0.46134516 2 -0.72485277 0.93609767 - -2.21521141 - 0.41099434 2 1.34849472 2.37542018 - -5.38694662 -# -Ta GTH-PADE-q5 - 2 0 3 - 0.74400000 1 3.62311645 - 3 - 0.58180113 2 2.00533833 -1.17236605 - 3.02703613 - 0.77064628 2 0.51856664 -0.50091380 - 1.18537841 - 0.53436996 2 -2.20220040 0.73493457 - -1.66667495 -# -W GTH-PADE-q14 - 4 6 4 - 0.54000000 2 4.80025094 0.90154434 - 3 - 0.41856963 3 2.69220433 2.33255747 0.29723855 - -6.02263750 -0.76746663 - 1.21831550 - 0.44955492 2 -0.70208426 1.03602407 - -2.45168043 - 0.39960167 2 1.17743639 2.44891670 - -5.55362106 -# -W GTH-PADE-q6 - 2 0 4 - 0.71900000 1 4.05844991 - 3 - 0.58246289 2 2.16116556 -1.06177835 - 2.74149991 - 0.74230741 2 0.60097339 -0.54932611 - 1.29994284 - 0.53495887 2 -2.51706347 0.34797654 - -0.78913661 -# -Re GTH-PADE-q15 - 4 6 5 - 0.53000000 2 5.59266028 0.94395680 - 3 - 0.40325199 3 2.76072043 2.47732079 0.21194880 - -6.39641476 -0.54724946 - 0.86873158 - 0.44095069 2 -0.90054631 1.06118049 - -2.51121137 - 0.39039544 2 0.87525142 2.50135628 - -5.67254285 -# -Re GTH-PADE-q7 - 2 0 5 - 0.69300000 1 8.18081618 - 3 - 0.50981621 2 2.26937936 -1.36659354 - 3.52852934 - 0.74583906 2 0.49669329 -0.39123421 - 0.92582911 - 0.50095420 2 -3.68962967 0.83544051 - -1.89460099 -# -Os GTH-PADE-q16 - 4 6 6 - 0.52000000 2 5.61307299 0.92195476 - 3 - 0.41057830 3 2.78575826 2.59185074 0.54822025 - -6.69212983 -1.41549860 - 2.24703437 - 0.42239546 2 -0.59000550 1.27547446 - -3.01832347 - 0.38025200 2 0.88013282 2.52796761 - -5.73289168 -# -Os GTH-PADE-q8 - 2 0 6 - 0.66700000 1 9.44045936 - 3 - 0.51030708 2 2.40236688 -1.17998407 - 3.04670577 - 0.71755329 2 0.49952321 -0.44509384 - 1.05328427 - 0.48758605 2 -4.14203471 0.73468110 - -1.66610013 -# -Ir GTH-PADE-q17 - 4 6 7 - 0.51000000 2 4.90450946 1.31378645 - 3 - 0.40446887 3 3.24327835 2.83328456 0.72142882 - -7.31550927 -1.86272120 - 2.95697824 - 0.41142571 2 -0.38057445 1.48088044 - -3.50440273 - 0.37642813 2 0.75431547 2.59088743 - -5.87558042 -# -Ir GTH-PADE-q9 - 2 0 7 - 0.64100000 1 10.72001591 - 3 - 0.50996044 2 2.44599887 -1.08871009 - 2.81103736 - 0.68497052 2 0.46179182 -0.55134721 - 1.30472564 - 0.47174528 2 -4.54548411 0.72115617 - -1.63542847 -# -Pt GTH-PADE-q10 - 1 0 9 - 0.61600000 1 11.02741707 - 3 - 0.52013211 2 2.44743006 -1.02260695 - 2.64035978 - 0.65897566 2 0.40845297 -0.69628711 - 1.64771604 - 0.45124318 2 -4.55229454 0.92706936 - -2.10239568 -# -Pt GTH-PADE-q18 - 3 6 9 - 0.50000000 2 5.44583159 1.15638204 - 3 - 0.40994150 3 2.99436565 2.88489700 1.03520925 - -7.44877202 -2.67289879 - 4.24309529 - 0.39865199 2 -0.22518140 1.59606293 - -3.77697426 - 0.36796397 2 0.63206655 2.53790667 - -5.75543134 -# -Au GTH-PADE-q1 - 1 - 0.65000000 2 -1.96371223 -1.69812291 - 2 - 0.91930757 3 1.53959915 0.18155717 -0.19323771 - -0.46877861 0.49893761 - -0.79203890 - 1.14035080 3 0.47122943 0.21024830 -0.06235977 - -0.49753827 0.14757016 - -0.20975780 -# -Au GTH-PADE-q11 - 1 0 10 - 0.59000000 1 11.60442790 - 3 - 0.52117975 2 2.53861359 -1.04613664 - 2.70111320 - 0.63061306 2 0.39485270 -0.86959213 - 2.05783056 - 0.44070643 2 -4.71906966 0.72777081 - -1.65042907 -# -Hg GTH-PADE-q12 - 2 0 10 - 0.57000000 1 2.13457183 - 3 - 0.52180188 2 3.29392021 -1.80519780 - 4.66100069 - 0.62164790 2 2.10096040 -0.71415047 - 1.68998846 - 0.40189401 2 -1.66988578 1.09060737 - -2.47326503 -# -Hg GTH-PADE-q2 - 2 - 0.64000000 1 -3.29632880 - 3 - 0.81210780 3 1.76504143 0.18053035 -0.19516558 - -0.46612737 0.50391537 - -0.79994085 - 1.05371378 2 0.47405588 0.22473320 - -0.53181582 - 1.10000000 1 0.12063831 -# -Tl GTH-PADE-q13 - 2 1 10 - 0.55000000 1 7.30188582 - 3 - 0.50242266 2 3.32656022 -1.68141322 - 4.34139027 - 0.57201594 2 1.27280729 -1.26443781 - 2.99220598 - 0.39318504 2 -3.20065227 1.32653373 - -3.00829573 -# -Tl GTH-PADE-q3 - 2 1 - 0.63000000 1 -1.23584552 - 3 - 0.75400547 3 1.87576571 0.11761462 -0.19062668 - -0.30367964 0.49219597 - -0.78133689 - 0.90374170 2 0.75966830 0.24793467 - -0.58672051 - 1.06351212 1 0.24761396 -# -Pb GTH-PADE-q4 - 2 2 - 0.61750000 1 0.75314257 - 3 - 0.70525860 3 1.97992741 0.06388872 -0.19665860 - -0.16495996 0.50777033 - -0.80606040 - 0.84664105 2 0.86442030 0.22860106 - -0.54096885 - 0.97193857 1 0.37496708 -# -Bi GTH-PADE-q5 - 2 3 - 0.60500000 1 6.67943714 - 3 - 0.67885795 3 1.37763378 0.19895396 -0.11491910 - -0.51369691 0.29671983 - -0.47102814 - 0.79867267 2 0.65557809 0.17026993 - -0.40293219 - 0.93468255 1 0.37847579 -# -Po GTH-PADE-q6 - 2 4 - 0.59250000 1 10.41173070 - 3 - 0.64794961 3 1.14420296 0.28499406 -0.08280174 - -0.73585149 0.21379318 - -0.33938616 - 0.74894708 2 0.59456184 0.14942108 - -0.35359482 - 0.88046840 1 0.43323228 -# -At GTH-PADE-q7 - 2 5 - 0.58000000 1 13.52041116 - 3 - 0.62782694 3 0.94555652 0.37409257 -0.04645981 - -0.96590285 0.11995872 - -0.19042856 - 0.70982320 2 0.52707805 0.13472635 - -0.31882073 - 0.83836499 1 0.46894787 -# -Rn GTH-PADE-q8 - 2 6 - 0.57000000 1 14.62918461 - 3 - 0.61518195 3 0.98183224 0.40238854 -0.02938821 - -1.03896274 0.07588004 - -0.12045583 - 0.67669721 2 0.61227859 0.14541822 - -0.34412231 - 0.78833715 1 0.55774596 -# -################################################################################ -# -# PBE functional -# -################################################################################ -# -H GTH-PBE-q1 - 1 - 0.20000000 2 -4.17890044 0.72446331 - 0 -# -He GTH-PBE-q2 - 2 - 0.20000000 2 -9.12214383 1.70270770 - 0 -# -Li GTH-PBE-q3 - 3 - 0.40000000 4 -14.08115455 9.62621962 -1.78361605 0.08515207 - 0 -# -Be GTH-PBE-q4 - 4 - 0.32500000 4 -24.06746684 17.27902186 -3.33910629 0.16554912 - 0 -# -B GTH-PBE-q3 - 2 1 - 0.41899146 2 -5.85946171 0.90375643 - 2 - 0.37132046 1 6.29728018 - 0.36456309 0 -# -C GTH-PBE-q4 - 2 2 - 0.33847124 2 -8.80367398 1.33921085 - 2 - 0.30257575 1 9.62248665 - 0.29150694 0 -# -N GTH-PBE-q5 - 2 3 - 0.28379052 2 -12.41522559 1.86809592 - 2 - 0.25540500 1 13.63026257 - 0.24549453 0 -# -O GTH-PBE-q6 - 2 4 - 0.24455430 2 -16.66721480 2.48731132 - 2 - 0.22095592 1 18.33745811 - 0.21133247 0 -# -F GTH-PBE-q7 - 2 5 - 0.21492959 2 -21.57302836 3.19977615 - 2 - 0.19468402 1 23.74354045 - 0.18615608 0 -# -Ne GTH-PBE-q8 - 2 6 - 0.19000000 2 -27.12015973 4.36044962 - 2 - 0.17605938 2 28.17737082 0.83365601 - -1.07624528 - 0.19547452 1 -0.23629360 -# -Na GTH-PBE-q9 - 3 6 - 0.23652322 2 0.29510499 -0.91388488 - 2 - 0.14356046 1 34.60149228 - 0.12993224 1 -14.27746168 -# -Mg GTH-PBE-q10 - 4 6 - 0.19275787 2 -20.57539077 3.04016732 - 2 - 0.14140682 1 41.04729209 - 0.10293187 1 -9.98562566 -# -Mg GTH-PBE-q2 - 2 - 0.57696017 1 -2.69040744 - 2 - 0.59392350 2 3.50321099 -0.71677167 - 0.92534825 - 0.70715728 1 0.83115848 -# -Al GTH-PBE-q3 - 2 1 - 0.45000000 1 -7.55476126 - 2 - 0.48743529 2 6.95993832 -1.88883584 - 2.43847659 - 0.56218949 1 1.86529857 -# -Si GTH-PBE-q4 - 2 2 - 0.44000000 1 -6.26928833 - 2 - 0.43563383 2 8.95174150 -2.70627082 - 3.49378060 - 0.49794218 1 2.43127673 -# -P GTH-PBE-q5 - 2 3 - 0.43000000 1 -5.87594327 - 2 - 0.39637742 2 11.00886207 -3.47035607 - 4.48021042 - 0.44829838 1 3.05606416 -# -S GTH-PBE-q6 - 2 4 - 0.42000000 1 -5.98626038 - 2 - 0.36482035 2 13.14354448 -4.24183045 - 5.47617957 - 0.40948048 1 3.70089057 -# -Cl GTH-PBE-q7 - 2 5 - 0.41000000 1 -6.39208181 - 2 - 0.33953864 2 15.21898983 -4.93452321 - 6.37044208 - 0.37847416 1 4.33877527 -# -Ar GTH-PBE-q8 - 2 6 - 0.40000000 1 -7.10000000 - 2 - 0.31881468 2 17.25203807 -5.58548836 - 7.21083447 - 0.35337019 1 4.97421551 -# -Ca GTH-PBE-q10 - 4 6 - 0.39000000 2 -4.16707222 -1.58379781 - 3 - 0.28935572 2 20.53187635 -7.12978578 - 9.20451387 - 0.32788206 2 5.80560513 -0.42875336 - 0.50730782 - 0.67961713 1 0.05806826 -# -Ti GTH-PBE-q12 - 4 6 2 - 0.38000000 2 8.71144218 -0.70028677 - 3 - 0.33777078 2 2.57526386 3.69297065 - -4.76760461 - 0.24253135 2 -4.63054123 8.87087501 - -10.49616087 - 0.24331694 1 -9.40665268 -# -Zr GTH-PBE-q12 - 4 6 2 - 0.47000000 2 7.79605677 -1.89321030 - 3 - 0.25982885 2 23.38087417 -8.57193933 - 11.06632609 - 0.28896899 2 8.59276581 -5.37735808 - 6.36257589 - 0.58124504 2 0.02781064 0.27686186 - -0.31393184 -# -################################################################################ -# -# OLYP functional -# -################################################################################ -# -H GTH-OLYP-q1 - 1 - 0.20000000 2 -4.16025705 0.71696182 - 0 -# -O GTH-OLYP-q6 - 2 4 - 0.24340006 2 -16.34721549 2.41772603 - 2 - 0.22079018 1 18.31443918 - 0.22008988 0 -# diff --git a/tests/QMMM/QS/regtest-gapw/butane.pot b/tests/QMMM/QS/regtest-gapw/butane.pot deleted file mode 100644 index afdfc6aaf0..0000000000 --- a/tests/QMMM/QS/regtest-gapw/butane.pot +++ /dev/null @@ -1,44 +0,0 @@ - -BONDS -CTL2 HAL2 309.00 1.111 ! alkanes, 4/98 -CTL3 HAL3 322.00 1.111 ! alkanes, 4/98 -CTL2 CTL2 222.500 1.530 ! alkanes, 3/92 -CTL2 CTL3 222.500 1.528 ! alkanes, 3/92 - -ANGLES -HAL2 CTL2 HAL2 35.500 109.00 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL3 CTL3 HAL3 35.500 108.40 5.40 1.80200 ! alkane, 3/92 -HAL2 CTL2 CTL3 34.600 110.10 22.53 2.179 ! alkane, 4/98 -CTL2 CTL2 CTL3 58.000 115.00 8.00 2.561 ! alkane, 3/92 -CTL2 CTL2 CTL2 58.000 115.00 8.00 2.561 ! alkane, 3/92 -HAL3 CTL3 CTL2 34.600 110.10 22.53 2.179 ! alkane, 4/98 -HAL2 CTL2 CTL2 26.500 110.10 22.53 2.179 ! alkane, 4/98 - -DIHEDRALS -CTL3 CTL2 CTL2 CTL3 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL3 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL3 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL2 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL2 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 2 180.00 ! alkane, 4/98, adm jr., lower butane gauche conformer -CTL3 CTL2 CTL2 CTL2 0.15 4 0.00 ! alkane, 4/98, adm jr. -CTL3 CTL2 CTL2 CTL2 0.10 6 180.00 ! alkane, 4/98, adm jr. -HAL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL3 HAL3 0.1600 3 0.00 ! alkane, 4/98, yin and mackerell -CTL3 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -CTL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell -HAL2 CTL2 CTL2 HAL2 0.1900 3 0.00 ! alkane, 4/98, yin and mackerell - -IMPROPER - -NONBONDED -HAL2 0.0 -0.028 1.3400 ! alkane, yin and mackerell, 4/98 -HAL3 0.0 -0.024 1.3400 ! alkane, yin and mackerell, 4/98 -CTL2 0.0 -0.0560 2.010 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. -CTL3 0.0 -0.0780 2.040 0.0 -0.01 1.9 ! alkane, 4/98, yin, adm jr. - -HBOND CUTHB 0.5 - -END diff --git a/tests/QMMM/QS/regtest-1/2H2O.pdb b/tests/QMMM/QS/sample_pdb/2H2O.pdb similarity index 100% rename from tests/QMMM/QS/regtest-1/2H2O.pdb rename to tests/QMMM/QS/sample_pdb/2H2O.pdb diff --git a/tests/QMMM/QS/regtest-1/C11H24.pdb b/tests/QMMM/QS/sample_pdb/C11H24.pdb similarity index 100% rename from tests/QMMM/QS/regtest-1/C11H24.pdb rename to tests/QMMM/QS/sample_pdb/C11H24.pdb diff --git a/tests/QMMM/QS/regtest-1/butane.pdb b/tests/QMMM/QS/sample_pdb/butane.pdb similarity index 100% rename from tests/QMMM/QS/regtest-1/butane.pdb rename to tests/QMMM/QS/sample_pdb/butane.pdb diff --git a/tests/QMMM/QS/regtest-4/solvated_system.pdb b/tests/QMMM/QS/sample_pdb/solvated_system.pdb similarity index 100% rename from tests/QMMM/QS/regtest-4/solvated_system.pdb rename to tests/QMMM/QS/sample_pdb/solvated_system.pdb diff --git a/tests/QMMM/QS/regtest-4/solvated_system2.pdb b/tests/QMMM/QS/sample_pdb/solvated_system2.pdb similarity index 100% rename from tests/QMMM/QS/regtest-4/solvated_system2.pdb rename to tests/QMMM/QS/sample_pdb/solvated_system2.pdb diff --git a/tests/QMMM/QS/regtest-1/2H2O.pot b/tests/QMMM/QS/sample_pot/2H2O.pot similarity index 100% rename from tests/QMMM/QS/regtest-1/2H2O.pot rename to tests/QMMM/QS/sample_pot/2H2O.pot diff --git a/tests/QMMM/QS/regtest-4/acn.pot b/tests/QMMM/QS/sample_pot/acn.pot similarity index 100% rename from tests/QMMM/QS/regtest-4/acn.pot rename to tests/QMMM/QS/sample_pot/acn.pot diff --git a/tests/QMMM/QS/regtest-1/butane.pot b/tests/QMMM/QS/sample_pot/butane.pot similarity index 100% rename from tests/QMMM/QS/regtest-1/butane.pot rename to tests/QMMM/QS/sample_pot/butane.pot diff --git a/tests/QMMM/QS/regtest-1/2H2O.psf b/tests/QMMM/QS/sample_psf/2H2O.psf similarity index 100% rename from tests/QMMM/QS/regtest-1/2H2O.psf rename to tests/QMMM/QS/sample_psf/2H2O.psf diff --git a/tests/QMMM/QS/regtest-1/sio2.psf b/tests/QMMM/QS/sample_psf/sio2.psf similarity index 100% rename from tests/QMMM/QS/regtest-1/sio2.psf rename to tests/QMMM/QS/sample_psf/sio2.psf diff --git a/tests/TEST_DIRS b/tests/TEST_DIRS index 423ba1ced8..a6d08e57cf 100644 --- a/tests/TEST_DIRS +++ b/tests/TEST_DIRS @@ -10,7 +10,8 @@ QS/regtest-ot-2 Fist/regtest QMMM/SE/regtest QMMM/QS/regtest-1 -QMMM/QS/regtest-2 +QMMM/QS/regtest-2-erf +QMMM/QS/regtest-2-swave QMMM/QS/regtest-3 QMMM/QS/regtest-4 QMMM/QS/regtest-gapw