diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index 865e77f98b..2fc9fd0c40 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -323,6 +323,7 @@ fi ./runtests.mpi.unix procs $np dft_he2p_wb97 ./runtests.mpi.unix procs $np dft_ne2p_wb97x ./runtests.mpi.unix procs $np dft_ar2p_wb97 +./runtests.mpi.unix procs $np dft_waterdimer_wb97d3 # ./runtests.mpi.unix procs $np aump2 ./runtests.mpi.unix procs $np n2_ccsd diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw new file mode 100644 index 0000000000..6d43aa48ee --- /dev/null +++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw @@ -0,0 +1,59 @@ +echo +start w_dim_s22 +#S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82 +#DOI:10.1021/ct300715s Supp. inform. Table S7 +#627.5*(152.887640305943-76.439682992521-76.4399284507)=5.04 + +geometry dimer + O -1.551007 -0.114520 0.000000 + H -1.934259 0.762503 0.000000 + H -0.599677 0.040712 0.000000 + O 1.350625 0.111469 0.000000 + H 1.680398 -0.373741 -0.758561 + H 1.680398 -0.373741 0.758561 +end +geometry w1@dimg_b + O -1.551007 -0.114520 0.000000 + H -1.934259 0.762503 0.000000 + H -0.599677 0.040712 0.000000 +bqO 1.350625 0.111469 0.000000 +bqH 1.680398 -0.373741 -0.758561 +bqH 1.680398 -0.373741 0.758561 +end +geometry w2@dimg_b +bqO -1.551007 -0.114520 0.000000 +bqH -1.934259 0.762503 0.000000 +bqH -0.599677 0.040712 0.000000 + O 1.350625 0.111469 0.000000 + H 1.680398 -0.373741 -0.758561 + H 1.680398 -0.373741 0.758561 +end + +basis spherical + * library 6-311++g(3df,3pd) +bqH library H 6-311++g(3df,3pd) +bqO library O 6-311++g(3df,3pd) +end + +dft + xc wb97x-d3 + noprint "final vectors analysis" multipole +end + +set geometry dimer + +dft;vectors input atomic;end + +task dft + +set geometry w1@dimg_b + +dft;vectors input atomic;end + +task dft + +set geometry w2@dimg_b + +dft;vectors input atomic;end + +task dft diff --git a/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out new file mode 100644 index 0000000000..50bca86435 --- /dev/null +++ b/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.out @@ -0,0 +1,1396 @@ + argument 1 = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + NWChem w/ OpenMP: maximum threads = 1 + + + +============================== echo of input deck ============================== +echo +start w_dim_s22 +#S22 geometry http://www.begdb.org/index.php?action=oneMolecule&state=show&id=82 +#DOI:10.1021/ct300715s Supp. inform. Table S7 +# +geometry dimer + O -1.551007 -0.114520 0.000000 + H -1.934259 0.762503 0.000000 + H -0.599677 0.040712 0.000000 + O 1.350625 0.111469 0.000000 + H 1.680398 -0.373741 -0.758561 + H 1.680398 -0.373741 0.758561 +end +geometry w1@dimg_b + O -1.551007 -0.114520 0.000000 + H -1.934259 0.762503 0.000000 + H -0.599677 0.040712 0.000000 +bqO 1.350625 0.111469 0.000000 +bqH 1.680398 -0.373741 -0.758561 +bqH 1.680398 -0.373741 0.758561 +end +geometry w2@dimg_b +bqO -1.551007 -0.114520 0.000000 +bqH -1.934259 0.762503 0.000000 +bqH -0.599677 0.040712 0.000000 + O 1.350625 0.111469 0.000000 + H 1.680398 -0.373741 -0.758561 + H 1.680398 -0.373741 0.758561 +end + +basis spherical + * library 6-311++g(3df,3pd) +bqH library H 6-311++g(3df,3pd) +bqO library O 6-311++g(3df,3pd) +end + +dft + xc wb97x-d3 +# convergence energy 1d-9 + noprint "final vectors analysis" multipole +end + +set geometry dimer +dft +vectors input atomic +end + +task dft + +set geometry w1@dimg_b + +dft +vectors input atomic +end + +task dft + +set geometry w2@dimg_b + + +task dft +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 7.0.1 + -------------------------------------------------------- + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + Copyright (c) 1994-2020 + Pacific Northwest National Laboratory + Battelle Memorial Institute + + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. + + + NPNPNP 3 + Job information + --------------- + + hostname = WE40672 + program = /Users/edo/nwchem/nwchem/bin/MACX64/nwchem + date = Wed Jun 9 14:05:00 2021 + + compiled = Wed_Jun_09_13:58:46_2021 + source = /Users/edo/nwchem/nwchem + nwchem branch = 7.0.0 + nwchem revision = nwchem_on_git-2549-g9f062ecb1 + ga revision = v5.7.2-396-gda7a53ff + use scalapack = F + input = /Users/edo/nwchem/nwchem/QA/tests/dft_waterdimer_wb97d3/dft_waterdimer_wb97d3.nw + prefix = w_dim_s22. + data base = ./w_dim_s22.db + status = startup + nproc = 3 + time left = -1s + + + + Memory information + ------------------ + + heap = 48716013 doubles = 371.7 Mbytes + stack = 48716011 doubles = 371.7 Mbytes + global = 27837724 doubles = 212.4 Mbytes (distinct from heap & stack) + total = 125269748 doubles = 955.7 Mbytes + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + + NWChem Input Module + ------------------- + + + + Scaling coordinates for geometry "dimer" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 3 + cluster 2: 4 5 6 + Connecting clusters 1 2 via atoms 3 4 r = 1.95 + autoz: regenerating connections with new bonds + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "dimer" -> "" + ---------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.06693304 1.51516876 0.00000000 + 2 H 1.0000 0.82206959 1.86974704 0.00000000 + 3 H 1.0000 0.05733313 0.55930074 0.00000000 + 4 O 8.0000 0.06473816 -1.39227032 0.00000000 + 5 H 1.0000 -0.43092185 -1.70611763 -0.75856100 + 6 H 1.0000 -0.43092185 -1.70611763 0.75856100 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 36.6628506524 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0000000000 -0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95711 + 2 Stretch 1 3 0.96391 + 3 Stretch 3 4 1.95159 + 4 Stretch 4 5 0.95895 + 5 Stretch 4 6 0.95895 + 6 Bend 1 3 4 172.81029 + 7 Bend 2 1 3 104.33745 + 8 Bend 3 4 5 108.98479 + 9 Bend 3 4 6 108.98479 + 10 Bend 5 4 6 104.56359 + 11 Torsion 1 3 4 5 56.77574 + 12 Torsion 1 3 4 6 -56.77574 + 13 Torsion 2 1 3 4 180.00000 + + + XYZ format geometry + ------------------- + 6 + dimer + O -0.06693304 1.51516876 0.00000000 + H 0.82206959 1.86974704 0.00000000 + H 0.05733313 0.55930074 0.00000000 + O 0.06473816 -1.39227032 0.00000000 + H -0.43092185 -1.70611763 -0.75856100 + H -0.43092185 -1.70611763 0.75856100 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80867 | 0.95711 + 3 H | 1 O | 1.82153 | 0.96391 + 5 H | 4 O | 1.81216 | 0.95895 + 6 H | 4 O | 1.81216 | 0.95895 + ------------------------------------------------------------------------------ + number of included internuclear distances: 4 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.34 + 5 H | 4 O | 6 H | 104.56 + ------------------------------------------------------------------------------ + number of included internuclear angles: 2 + ============================================================================== + + + + + Scaling coordinates for geometry "w1@dimg_b" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 3 + cluster 2: 4 5 6 + Connecting clusters 1 2 via atoms 3 4 r = 1.95 + autoz: regenerating connections with new bonds + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "w1@dimg_b" -> " " + ------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -0.10727929 -0.04872150 0.00000000 + 2 H 1.0000 0.73775821 -0.49812451 0.00000000 + 3 H 1.0000 0.12047610 0.88789648 0.00000000 + 4 bqO 0.0000 0.34064112 2.82702303 0.00000000 + 5 bqH 0.0000 -0.11784063 3.19304689 -0.75856100 + 6 bqH 0.0000 -0.11784063 3.19304689 0.75856100 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1638308457 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95711 + 2 Stretch 1 3 0.96391 + 3 Stretch 3 4 1.95159 + 4 Stretch 4 5 0.95895 + 5 Stretch 4 6 0.95895 + 6 Bend 1 3 4 172.81029 + 7 Bend 2 1 3 104.33745 + 8 Bend 3 4 5 108.98479 + 9 Bend 3 4 6 108.98479 + 10 Bend 5 4 6 104.56359 + 11 Torsion 1 3 4 5 -56.77574 + 12 Torsion 1 3 4 6 56.77574 + 13 Torsion 2 1 3 4 180.00000 + + + XYZ format geometry + ------------------- + 6 + w1@dimg_b + O -0.10727929 -0.04872150 0.00000000 + H 0.73775821 -0.49812451 0.00000000 + H 0.12047610 0.88789648 0.00000000 + bqO 0.34064112 2.82702303 0.00000000 + bqH -0.11784063 3.19304689 -0.75856100 + bqH -0.11784063 3.19304689 0.75856100 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 H | 1 O | 1.80867 | 0.95711 + 3 H | 1 O | 1.82153 | 0.96391 + 4 bqO | 1 O | 5.49989 | 2.91042 + 4 bqO | 3 H | 3.68796 | 1.95159 + 5 bqH | 3 H | 4.60796 | 2.43843 + 5 bqH | 4 bqO | 1.81216 | 0.95895 + 6 bqH | 3 H | 4.60796 | 2.43843 + 6 bqH | 4 bqO | 1.81216 | 0.95895 + 6 bqH | 5 bqH | 2.86694 | 1.51712 + ------------------------------------------------------------------------------ + number of included internuclear distances: 9 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 H | 1 O | 3 H | 104.34 + 2 H | 1 O | 4 bqO | 109.15 + 1 O | 3 H | 4 bqO | 172.81 + 1 O | 3 H | 4 bqO | 172.81 + 1 O | 3 H | 5 bqH | 153.57 + 1 O | 3 H | 6 bqH | 153.57 + 3 H | 4 bqO | 5 bqH | 108.98 + 3 H | 4 bqO | 6 bqH | 108.98 + 5 bqH | 3 H | 6 bqH | 36.25 + 4 bqO | 3 H | 1 O | 172.81 + 1 O | 4 bqO | 5 bqH | 107.67 + 1 O | 4 bqO | 6 bqH | 107.67 + 3 H | 4 bqO | 5 bqH | 108.98 + 3 H | 4 bqO | 6 bqH | 108.98 + 5 bqH | 4 bqO | 6 bqH | 104.56 + 5 bqH | 4 bqO | 3 H | 108.98 + 5 bqH | 3 H | 6 bqH | 36.25 + 5 bqH | 4 bqO | 6 bqH | 104.56 + 6 bqH | 4 bqO | 3 H | 108.98 + 6 bqH | 3 H | 5 bqH | 36.25 + 6 bqH | 4 bqO | 5 bqH | 104.56 + ------------------------------------------------------------------------------ + number of included internuclear angles: 21 + ============================================================================== + + + + + Scaling coordinates for geometry "w2@dimg_b" by 1.889725989 + (inverse scale = 0.529177249) + + CS symmetry detected + + ------ + auto-z + ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 3 + cluster 2: 4 5 6 + Connecting clusters 1 2 via atoms 3 4 r = 1.95 + autoz: regenerating connections with new bonds + no constraints, skipping 0.0000000000000000 + no constraints, skipping 0.0000000000000000 + + + Geometry "w2@dimg_b" -> " " + ----------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 bqO 0.0000 -0.47083928 -2.93283275 0.00000000 + 2 bqH 0.0000 0.35604878 -3.41481570 0.00000000 + 3 bqH 0.0000 -0.20676787 -2.00579875 0.00000000 + 4 O 8.0000 0.08877481 -0.07672152 0.00000000 + 5 H 1.0000 -0.35509926 0.30688607 -0.75856100 + 6 H 1.0000 -0.35509926 0.30688607 0.75856100 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.1780396058 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.95711 + 2 Stretch 1 3 0.96391 + 3 Stretch 3 4 1.95159 + 4 Stretch 4 5 0.95895 + 5 Stretch 4 6 0.95895 + 6 Bend 1 3 4 172.81029 + 7 Bend 2 1 3 104.33745 + 8 Bend 3 4 5 108.98479 + 9 Bend 3 4 6 108.98479 + 10 Bend 5 4 6 104.56359 + 11 Torsion 1 3 4 5 -56.77574 + 12 Torsion 1 3 4 6 56.77574 + 13 Torsion 2 1 3 4 180.00000 + + + XYZ format geometry + ------------------- + 6 + w2@dimg_b + bqO -0.47083928 -2.93283275 0.00000000 + bqH 0.35604878 -3.41481570 0.00000000 + bqH -0.20676787 -2.00579875 0.00000000 + O 0.08877481 -0.07672152 0.00000000 + H -0.35509926 0.30688607 -0.75856100 + H -0.35509926 0.30688607 0.75856100 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 bqH | 1 bqO | 1.80867 | 0.95711 + 3 bqH | 1 bqO | 1.82153 | 0.96391 + 3 bqH | 2 bqH | 2.86721 | 1.51726 + 4 O | 1 bqO | 5.49989 | 2.91042 + 4 O | 3 bqH | 3.68796 | 1.95159 + 5 H | 3 bqH | 4.60796 | 2.43843 + 5 H | 4 O | 1.81216 | 0.95895 + 6 H | 3 bqH | 4.60796 | 2.43843 + 6 H | 4 O | 1.81216 | 0.95895 + ------------------------------------------------------------------------------ + number of included internuclear distances: 9 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 bqH | 1 bqO | 3 bqH | 104.34 + 2 bqH | 1 bqO | 4 O | 109.15 + 1 bqO | 3 bqH | 4 O | 172.81 + 2 bqH | 1 bqO | 3 bqH | 104.34 + 3 bqH | 1 bqO | 2 bqH | 104.34 + 1 bqO | 3 bqH | 4 O | 172.81 + 1 bqO | 3 bqH | 5 H | 153.57 + 1 bqO | 3 bqH | 6 H | 153.57 + 2 bqH | 3 bqH | 4 O | 149.52 + 2 bqH | 3 bqH | 5 H | 154.60 + 2 bqH | 3 bqH | 6 H | 154.60 + 3 bqH | 4 O | 5 H | 108.98 + 3 bqH | 4 O | 6 H | 108.98 + 5 H | 3 bqH | 6 H | 36.25 + 4 O | 3 bqH | 1 bqO | 172.81 + 1 bqO | 4 O | 5 H | 107.67 + 1 bqO | 4 O | 6 H | 107.67 + 3 bqH | 4 O | 5 H | 108.98 + 3 bqH | 4 O | 6 H | 108.98 + 5 H | 4 O | 6 H | 104.56 + 5 H | 4 O | 3 bqH | 108.98 + 6 H | 4 O | 3 bqH | 108.98 + ------------------------------------------------------------------------------ + number of included internuclear angles: 22 + ============================================================================== + + + + + + Summary of "ao basis" -> "" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH 6-311++g(3df,3pd) 8 18 4s3p1d + bqO 6-311++g(3df,3pd) 13 39 5s4p3d1f + * 6-311++g(3df,3pd) on all atoms + + + + NWChem DFT Module + ----------------- + + + Basis "ao basis" -> "ao basis" (spherical) + ----- + bqH + --- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + 4 S 3.60000000E-02 1.000000 + + 5 P 3.00000000E+00 1.000000 + + 6 P 7.50000000E-01 1.000000 + + 7 P 1.87500000E-01 1.000000 + + 8 D 1.00000000E+00 1.000000 + + bqO + --- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.58850000E+03 0.001895 + 1 S 1.29723000E+03 0.014386 + 1 S 2.99296000E+02 0.070732 + 1 S 8.73771000E+01 0.240001 + 1 S 2.56789000E+01 0.594797 + 1 S 3.74004000E+00 0.280802 + + 2 S 4.21175000E+01 0.113889 + 2 S 9.62837000E+00 0.920811 + 2 S 2.85332000E+00 -0.003274 + + 3 P 4.21175000E+01 0.036511 + 3 P 9.62837000E+00 0.237153 + 3 P 2.85332000E+00 0.819702 + + 4 S 9.05661000E-01 1.000000 + + 5 P 9.05661000E-01 1.000000 + + 6 S 2.55611000E-01 1.000000 + + 7 P 2.55611000E-01 1.000000 + + 8 S 8.45000000E-02 1.000000 + + 9 P 8.45000000E-02 1.000000 + + 10 D 5.16000000E+00 1.000000 + + 11 D 1.29200000E+00 1.000000 + + 12 D 3.22500000E-01 1.000000 + + 13 F 1.40000000E+00 1.000000 + + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 8.58850000E+03 0.001895 + 1 S 1.29723000E+03 0.014386 + 1 S 2.99296000E+02 0.070732 + 1 S 8.73771000E+01 0.240001 + 1 S 2.56789000E+01 0.594797 + 1 S 3.74004000E+00 0.280802 + + 2 S 4.21175000E+01 0.113889 + 2 S 9.62837000E+00 0.920811 + 2 S 2.85332000E+00 -0.003274 + + 3 P 4.21175000E+01 0.036511 + 3 P 9.62837000E+00 0.237153 + 3 P 2.85332000E+00 0.819702 + + 4 S 9.05661000E-01 1.000000 + + 5 P 9.05661000E-01 1.000000 + + 6 S 2.55611000E-01 1.000000 + + 7 P 2.55611000E-01 1.000000 + + 8 S 8.45000000E-02 1.000000 + + 9 P 8.45000000E-02 1.000000 + + 10 D 5.16000000E+00 1.000000 + + 11 D 1.29200000E+00 1.000000 + + 12 D 3.22500000E-01 1.000000 + + 13 F 1.40000000E+00 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.38650000E+01 0.025494 + 1 S 5.09479000E+00 0.190373 + 1 S 1.15879000E+00 0.852161 + + 2 S 3.25840000E-01 1.000000 + + 3 S 1.02741000E-01 1.000000 + + 4 S 3.60000000E-02 1.000000 + + 5 P 3.00000000E+00 1.000000 + + 6 P 7.50000000E-01 1.000000 + + 7 P 1.87500000E-01 1.000000 + + 8 D 1.00000000E+00 1.000000 + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH 6-311++g(3df,3pd) 8 18 4s3p1d + bqO 6-311++g(3df,3pd) 13 39 5s4p3d1f + O 6-311++g(3df,3pd) 13 39 5s4p3d1f + H 6-311++g(3df,3pd) 8 18 4s3p1d + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH 6-311++g(3df,3pd) 8 18 4s3p1d + bqO 6-311++g(3df,3pd) 13 39 5s4p3d1f + O 6-311++g(3df,3pd) 13 39 5s4p3d1f + H 6-311++g(3df,3pd) 8 18 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 54 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 20 + Alpha electrons : 10 + Beta electrons : 10 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 150 + number of shells: 58 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x-d3 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x-d3 Exchange Functional 1.000 + wb97x-d3 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.20 + Beta : 0.80 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 12.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s6 scale factor : 1.000000000000 + s8 scale factor : 1.000000000000 + sr6 scale factor : 1.281000000000 + sr8 scale factor : 1.094000000000 + vdW contrib : -0.000530605768 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -151.55484409 + + Non-variational initial energy + ------------------------------ + + Total energy = -151.915633 + 1-e energy = -279.974244 + 2-e energy = 91.395761 + HOMO = -0.481725 + LUMO = 0.006239 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a" 7 a' 8 a' 9 a' 10 a" + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a' 18 a" 19 a' 20 a" + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.6 + + Grid_pts file = ./w_dim_s22.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 14 Max. recs in file = 337750284 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 29.16 29156205 + Stack Space remaining (MW): 48.72 48715068 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -152.8175842204 -1.89D+02 4.05D-03 7.89D-01 6.1 + d= 0,ls=0.0,diis 2 -152.8447542231 -2.72D-02 1.77D-03 5.49D-01 11.8 + d= 0,ls=0.0,diis 3 -152.8863763826 -4.16D-02 3.70D-04 1.63D-02 17.8 + d= 0,ls=0.0,diis 4 -152.8876200218 -1.24D-03 7.23D-05 1.72D-04 23.8 + d= 0,ls=0.0,diis 5 -152.8876376722 -1.77D-05 2.82D-05 1.98D-05 29.8 + Resetting Diis + d= 0,ls=0.0,diis 6 -152.8876396126 -1.94D-06 1.31D-05 6.62D-06 36.0 + d= 0,ls=0.0,diis 7 -152.8876403059 -6.93D-07 2.94D-06 6.27D-08 42.2 + + + Total DFT energy = -152.887640305943 + One electron energy = -282.680027430384 + Coulomb energy = 111.771689313953 + Exchange-Corr. energy = -18.641622236194 + Nuclear repulsion energy = 36.662850652450 + + Dispersion correction = -0.000530605768 + + Numeric. integr. density = 20.000006346784 + + Total iterative time = 41.6s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 8.0 8.0 + a" 2.0 2.0 + + + center of mass + -------------- + x = -0.00091338 y = 0.05114317 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 280.557638273506 0.000000000000 0.000000000000 + 0.000000000000 8.417755587399 0.000000000000 + 0.000000000000 0.000000000000 280.691704373237 + + Task times cpu: 42.1s wall: 42.1s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH 6-311++g(3df,3pd) 8 18 4s3p1d + bqO 6-311++g(3df,3pd) 13 39 5s4p3d1f + O 6-311++g(3df,3pd) 13 39 5s4p3d1f + H 6-311++g(3df,3pd) 8 18 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 54 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 150 + number of shells: 58 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x-d3 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x-d3 Exchange Functional 1.000 + wb97x-d3 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.20 + Beta : 0.80 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + O 0.60 49 12.0 434 + H 0.35 45 14.0 434 + bqO 0.60 49 12.0 434 + bqH 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s6 scale factor : 1.000000000000 + s8 scale factor : 1.000000000000 + sr6 scale factor : 1.281000000000 + sr8 scale factor : 1.094000000000 + vdW contrib : -0.000001279146 + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -75.77742205 + + Non-variational initial energy + ------------------------------ + + Total energy = -75.933862 + 1-e energy = -121.658684 + 2-e energy = 36.560991 + HOMO = -0.481697 + LUMO = 0.013650 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a" 9 a' 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + + Time after variat. SCF: 42.5 + Time prior to 1st pass: 42.5 + + Grid_pts file = ./w_dim_s22.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 14 Max. recs in file = 337750284 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 29.16 29155693 + Stack Space remaining (MW): 48.72 48715068 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -76.4006233488 -8.56D+01 3.24D-03 4.28D-01 47.6 + d= 0,ls=0.0,diis 2 -76.4135698492 -1.29D-02 1.43D-03 3.29D-01 52.7 + d= 0,ls=0.0,diis 3 -76.4390448247 -2.55D-02 2.96D-04 8.26D-03 58.4 + d= 0,ls=0.0,diis 4 -76.4396725238 -6.28D-04 5.65D-05 9.19D-05 64.1 + d= 0,ls=0.0,diis 5 -76.4396823097 -9.79D-06 2.57D-05 2.13D-06 69.8 + d= 0,ls=0.0,diis 6 -76.4396829925 -6.83D-07 5.04D-06 8.08D-08 75.6 + + + Total DFT energy = -76.439682992521 + One electron energy = -123.003443405437 + Coulomb energy = 46.713717755944 + Exchange-Corr. energy = -9.313786909628 + Nuclear repulsion energy = 9.163830845746 + + Dispersion correction = -0.000001279146 + + Numeric. integr. density = 10.000003070304 + + Total iterative time = 33.1s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 4.0 4.0 + a" 1.0 1.0 + + + center of mass + -------------- + x = -0.08928678 y = -0.04055010 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 3.836301999123 0.704291596138 0.000000000000 + 0.704291596138 2.524921140344 0.000000000000 + 0.000000000000 0.000000000000 6.361223139467 + + Task times cpu: 33.4s wall: 33.4s + + + NWChem Input Module + ------------------- + + + + NWChem DFT Module + ----------------- + + + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + bqH 6-311++g(3df,3pd) 8 18 4s3p1d + bqO 6-311++g(3df,3pd) 13 39 5s4p3d1f + O 6-311++g(3df,3pd) 13 39 5s4p3d1f + H 6-311++g(3df,3pd) 8 18 4s3p1d + + + Symmetry analysis of basis + -------------------------- + + a' 96 + a" 54 + + int_init: cando_txs set to always be F + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 10 + Alpha electrons : 5 + Beta electrons : 5 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + This is a Direct SCF calculation. + AO basis - number of functions: 150 + number of shells: 58 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + wb97x-d3 Method XC Functional + Hartree-Fock (Exact) Exchange 1.000 + wb97x-d3 Exchange Functional 1.000 + wb97x-d3 Correlation Functional 1.000 + + Range-Separation Parameters + --------------------------- + Alpha : 0.20 + Beta : 0.80 + Gamma : 0.25 + Short-Range HF : F + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + bqO 0.60 49 12.0 434 + bqH 0.35 45 14.0 434 + O 0.60 49 12.0 434 + H 0.35 45 14.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + Dispersion Parameters + --------------------- + + DFT-D3 Model + s6 scale factor : 1.000000000000 + s8 scale factor : 1.000000000000 + sr6 scale factor : 1.281000000000 + sr8 scale factor : 1.094000000000 + vdW contrib : -0.000001276465 + + + Loading old vectors from job with title : + + + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a" + 6 a' 7 a' 8 a" 9 a' 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + + Time after variat. SCF: 75.7 + Time prior to 1st pass: 75.7 + + Grid_pts file = ./w_dim_s22.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 14 Max. recs in file = 337750284 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 29.16 29155957 + Stack Space remaining (MW): 48.72 48715068 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 104.6853366405 9.55D+01 4.89D-02 1.50D+04 81.8 + Grid integrated density: 10.000016901817 + Requested integration accuracy: 0.10E-05 + d= 0,ls=0.0,diis 2 -61.9577146126 -1.67D+02 3.09D-01 2.85D+02 89.1 + d= 0,ls=0.0,diis 3 -63.7110458580 -1.75D+00 3.07D-01 3.29D+01 96.0 + d= 0,ls=0.0,diis 4 -73.0457622037 -9.33D+00 1.06D-02 4.68D+01 101.9 + d= 0,ls=0.0,diis 5 -75.6664395511 -2.62D+00 4.86D-03 8.59D+00 108.2 + d= 0,ls=0.0,diis 6 -76.3924099871 -7.26D-01 2.99D-03 3.97D-01 114.3 + d= 0,ls=0.0,diis 7 -76.4386281909 -4.62D-02 6.68D-04 1.44D-02 120.2 + d= 0,ls=0.0,diis 8 -76.4398791046 -1.25D-03 1.54D-04 3.57D-04 126.0 + d= 0,ls=0.0,diis 9 -76.4399264871 -4.74D-05 2.78D-05 1.54D-05 131.9 + d= 0,ls=0.0,diis 10 -76.4399284507 -1.96D-06 8.25D-06 6.73D-07 137.9 + d= 0,ls=0.0,diis 11 -76.4399285509 -1.00D-07 8.14D-07 7.94D-09 143.7 + + + Total DFT energy = -76.439928550939 + One electron energy = -123.030262902632 + Coulomb energy = 46.727809986040 + Exchange-Corr. energy = -9.315513963651 + Nuclear repulsion energy = 9.178039605769 + + Dispersion correction = -0.000001276465 + + Numeric. integr. density = 10.000002625243 + + Total iterative time = 68.0s + + + + Occupations of the irreducible representations + ---------------------------------------------- + + irrep alpha beta + -------- -------- -------- + a' 4.0 4.0 + a" 1.0 1.0 + + + center of mass + -------------- + x = 0.07388582 y = -0.06385406 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 5.082524435859 1.088464700340 0.000000000000 + 1.088464700340 5.401312141642 0.000000000000 + 0.000000000000 0.000000000000 2.200147089833 + + Task times cpu: 68.1s wall: 68.1s + + + NWChem Input Module + ------------------- + + + Summary of allocated global arrays +----------------------------------- + No active global arrays + + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 752 722 6.51e+04 4507 3.75e+04 0 0 5520 +number of processes/call 1.05e+14 1.22e+15 4.24e+13 0.00e+00 0.00e+00 +bytes total: 4.20e+08 9.53e+07 2.36e+08 0.00e+00 0.00e+00 4.42e+04 +bytes remote: 1.77e+07 7.01e+06 1.24e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 6480000 bytes + +MA_summarize_allocated_blocks: starting scan ... +heap block 'gridpts', handle 87, address 0x7fc035403328: + type of elements: double precision + number of elements: 19386343 + address of client space: 0x7fc035403380 + index for client space: 17557368179417 + total number of bytes: 155090840 +MA_summarize_allocated_blocks: scan completed: 1 heap block, 0 stack blocks +MA usage statistics: + + allocation statistics: + heap stack + ---- ----- + current number of blocks 1 0 + maximum number of blocks 19 58 + current total bytes 155090840 0 + maximum total bytes 156479704 22516408 + maximum total K-bytes 156480 22517 + maximum total M-bytes 157 23 + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + E. Aprà, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, + T. P. Straatsma, M. Valiev, H. J. J. van Dam, Y. Alexeev, J. Anchell, + V. Anisimov, F. W. Aquino, R. Atta-Fynn, J. Autschbach, N. P. Bauman, + J. C. Becca, D. E. Bernholdt, K. Bhaskaran-Nair, S. Bogatko, P. Borowski, + J. Boschen, J. Brabec, A. Bruner, E. Cauët, Y. Chen, G. N. Chuev, + C. J. Cramer, J. Daily, M. J. O. Deegan, T. H. Dunning Jr., M. Dupuis, + K. G. Dyall, G. I. Fann, S. A. Fischer, A. Fonari, H. Früchtl, L. Gagliardi, + J. Garza, N. Gawande, S. Ghosh, K. Glaesemann, A. W. Götz, J. Hammond, + V. Helms, E. D. Hermes, K. Hirao, S. Hirata, M. Jacquelin, L. Jensen, + B. G. Johnson, H. Jónsson, R. A. Kendall, M. Klemm, R. Kobayashi, V. Konkov, + S. Krishnamoorthy, M. Krishnan, Z. Lin, R. D. Lins, R. J. Littlefield, + A. J. Logsdail, K. Lopata, W. Ma, A. V. Marenich, J. Martin del Campo, + D. Mejia-Rodriguez, J. E. Moore, J. M. Mullin, T. Nakajima, D. R. Nascimento, + J. A. Nichols, P. J. Nichols, J. Nieplocha, A. Otero-de-la-Roza, B. Palmer, + A. Panyala, T. Pirojsirikul, B. Peng, R. Peverati, J. Pittner, L. Pollack, + R. M. Richard, P. Sadayappan, G. C. Schatz, W. A. Shelton, D. W. Silverstein, + D. M. A. Smith, T. A. Soares, D. Song, M. Swart, H. L. Taylor, G. S. Thomas, + V. Tipparaju, D. G. Truhlar, K. Tsemekhman, T. Van Voorhis, + Á. Vázquez-Mayagoitia, P. Verma, O. Villa, A. Vishnu, K. D. Vogiatzis, + D. Wang, J. H. Weare, M. J. Williamson, T. L. Windus, K. Woliński, + A. T. Wong, Q. Wu, C. Yang, Q. Yu, M. Zacharias, Z. Zhang, Y. Zhao, + and R. J. Harrison + "NWChem: Past, present, and future + J. Chem. Phys. 152, 184102 (2020) + doi:10.1063/5.0004997 + + AUTHORS + ------- + E. Apra, E. J. Bylaska, N. Govind, K. Kowalski, M. Valiev, W. A. de Jong, + T. P. Straatsma, H. J. J. van Dam, D. Wang, T. L. Windus, N. P. Bauman, + A. Panyala, J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, + K. Lopata, S. A. Fischer, S. Krishnamoorthy, M. Jacquelin, W. Ma, M. Klemm, + O. Villa, Y. Chen, V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, + Eric Hermes, L. Jensen, J. E. Moore, J. C. Becca, V. Konjkov, + D. Mejia-Rodriguez, T. Risthaus, M. Malagoli, A. Marenich, + A. Otero-de-la-Roza, J. Mullin, P. Nichols, R. Peverati, J. Pittner, Y. Zhao, + P.-D. Fan, A. Fonari, M. J. Williamson, R. J. Harrison, J. R. Rehr, + M. Dupuis, D. Silverstein, D. M. A. Smith, J. Nieplocha, V. Tipparaju, + M. Krishnan, B. E. Van Kuiken, A. Vazquez-Mayagoitia, M. Swart, Q. Wu, + T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, + G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, + K. Tsemekhman, K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, + T. Clark, D. Clerc, H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, + E. Glendening, M. Gutowski, A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, + R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, + T. Nakajima, S. Niu, L. Pollack, M. Rosing, K. Glaesemann, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. + + Total times cpu: 143.8s wall: 143.8s diff --git a/src/nwdft/input_dft/dft_rdinput.F b/src/nwdft/input_dft/dft_rdinput.F index 57e4d5ccd6..566cca5eb4 100644 --- a/src/nwdft/input_dft/dft_rdinput.F +++ b/src/nwdft/input_dft/dft_rdinput.F @@ -609,6 +609,7 @@ c cname(75)=' HCTH147@TZ2P Correlation Functional' cname(76)=' wb97 Correlation Functional' cname(77)=' wb97x Correlation Functional' + cname(78)=' wb97x-d3 Correlation Functional' c c Exchange functional name defaults. c @@ -682,6 +683,7 @@ c xname(75)=' HCTH147@TZ2P Exchange Functional' xname(76)=' wb97 Exchange Functional' xname(77)=' wb97x Exchange Functional' + xname(78)=' wb97x-d3 Exchange Functional' c c Exchange-Correlation combination functional name defaults. c @@ -755,6 +757,7 @@ c xcname(75)=' HCTH147@TZ2P Method XC Functional' xcname(76)=' wb97 Method XC Functional' xcname(77)=' wb97x Method XC Functional' + xcname(78)=' wb97x-d3 Method XC Functional' c c place character XC parameters in rtdb c diff --git a/src/nwdft/input_dft/xc_inp.F b/src/nwdft/input_dft/xc_inp.F index 83775b6f9d..e0af68493c 100644 --- a/src/nwdft/input_dft/xc_inp.F +++ b/src/nwdft/input_dft/xc_inp.F @@ -133,6 +133,7 @@ c hse03 ==> 9320 c c wb97 ==> 9410 c wb97x ==> 9420 +c wb97x-d3 ==> 9430 c c becke86b ==> 9510 c xperde86 ==> 9520 @@ -140,7 +141,7 @@ c c hcth147@tz2p ==> 1947 c integer num_dirs, ind, mlen, iline, n - parameter (num_dirs=158) + parameter (num_dirs=159) c character*15 dirs(num_dirs) character*255 test @@ -194,7 +195,7 @@ c & 'xncap', 'ncap', 'r2scan', 'r2scanl', & 'xscan', 'cscan', & 'hcth147@tz2p', - W 'wb97','wb97x'/ + W 'wb97','wb97x','wb97x-d3'/ c becke97-d, ssb-d logical disp, dumdirect integer ivdw @@ -269,7 +270,7 @@ c & 9610,9620,9630,9494,9640, & 9710,9720,9650,9660,9615,9616, & 1947, - & 9410,9420, + & 9410,9420,9430, & 1999 ) ind call errquit('xc_inp: unimplemented directive', ind, INPUT_ERR) c @@ -4086,6 +4087,35 @@ c c goto 10 c +c wb97x-d3 +c + 9430 xccomb(78) = .true. + xfac(78)= 1.0d0 + lxfac(78)=.true. + nlxfac(78)=.true. + cfac(78) = 1.d0 + lcfac(78) = .true. + nlcfac(78) = .true. + xfac(1) = 1d0 + lxfac(1) = .true. + nlxfac(1) = .true. +c +c set cam parameters since this is a range-separated functional +c + cam_omega = 0.25d0 + cam_alpha = 0.195728d0 + cam_beta = 1d0-cam_alpha + cam_exch = .true. + cam_srhf = .false. + call xc_setcamparam(rtdb,cam_exch,cam_srhf,cam_omega,cam_alpha, + & cam_beta) +c D3 + ivdw = 3 + if (.not.rtdb_put(rtdb,'dft:ivdw', mt_int, 1, ivdw)) + & call errquit('xc_inp: rtdb_put failed vdw', 0, RTDB_ERR) +c + goto 10 +c c gill96; Gill '96 functional for exchange c 2300 if (inp_a(test)) then diff --git a/src/nwdft/xc/xc_chkdispauto.F b/src/nwdft/xc/xc_chkdispauto.F index dab96e0d99..b748dd0931 100644 --- a/src/nwdft/xc/xc_chkdispauto.F +++ b/src/nwdft/xc/xc_chkdispauto.F @@ -11,9 +11,10 @@ c logical lhasautodisp,out1 lhasautodisp = .false. c -c beck97-d, ssb-d +c beck97-d, ssb-d, s12, wb97-d3 lhasautodisp = xccomb(37).or.xccomb(46).or.xccomb(60).or. - & xccomb(61).or.xccomb(62).or.xccomb(63) + & xccomb(61).or.xccomb(62).or.xccomb(63).or. + O xccomb(78) if (util_module_avail("nwxc")) then call nwxc_getvals("nwxc_has_disp",out1) lhasautodisp = lhasautodisp.or.out1 diff --git a/src/nwdft/xc/xc_eval_fnl.F b/src/nwdft/xc/xc_eval_fnl.F index da6bcf6085..6a4aa05386 100644 --- a/src/nwdft/xc/xc_eval_fnl.F +++ b/src/nwdft/xc/xc_eval_fnl.F @@ -320,6 +320,11 @@ c dohcth=.true. nx=77 nc=77 + elseif (abs(xfac(78)).gt.eps.or.abs(cfac(78)).gt.eps)then + whichf='w9d3' + dohcth=.true. + nx=78 + nc=78 elseif (abs(xfac(5)).gt.eps.or.abs(cfac(14)).gt.eps)then whichf='b970' dohcth=.true. diff --git a/src/nwdft/xc/xc_hcth.fh b/src/nwdft/xc/xc_hcth.fh index 2d8c09b729..af00360443 100644 --- a/src/nwdft/xc/xc_hcth.fh +++ b/src/nwdft/xc/xc_hcth.fh @@ -13,7 +13,7 @@ c c variables passed to hcderiv c integer numfunc - parameter(numfunc=20) + parameter(numfunc=21) Cfah sol -- contains the coefficients of the terms in F_xc Cfah convention: sol(1) = c_{x alpha, 0}, c_{x beta, 0} @@ -50,11 +50,11 @@ Cfah below. integer maxpow(numfunc) data maxpow / 2, 2 , 2, 4, 4, 4, 4, , 2 , 4 , 4 , 2 , 4 , 4 , 2, - , 4 , 4 , 4 , 4 , 4 , 4 / + , 4 , 4 , 4 , 4 , 4 , 4 , 4/ data funcnam/'b970','b980','b971','hcth','hcta','h120','h147', , 'b97g','h407','hp14','b972','407p','b973','b97d', - , 'n120','n12s','wb97','wb9x','h7tz','wb9d'/ + , 'n120','n12s','wb97','wb9x','h7tz','wb9d','w9d3'/ C B97 B98 B97-1 HCTH HCTH-A C m max 2, 2, 4, 4, Cc X s,0 @@ -63,105 +63,105 @@ Cc X s,0 , +0.109878d+01,1.09163d0, 1.09025d0, 1.1068d0, 1.08184d0, , +0.103161d+01,+0.827642D+00,+1.08018D0,+7.334648D-01, , 1.086620d+0,0d0 ,0d0 ,1.00000d0,8.42294D-01, - , 1.09025d0 , 7.77964d-1/ + , 1.09025d0 , 7.77964d-1 ,0.804272d0/ c C ss,0 data (coeffs(2,n),n=1,numfunc)/ , +0.17370d+00,-0.120163d0,+0.820011d-01,+0.222601d+00, , +0.136823d-01, 0.48951d0, 0.56258d0, 0.4883d0, 1.18777d0, , +0.282414d+01,+0.585808D+00,+0.80302D0,+5.623649D-01, , 0.22340d+00,1d0 ,8.33615D-01,1.000D0, 1.00D0, - , +0.56258d0 ,1.0000d0/ + , +0.56258d0 ,1.0000d0 ,1.000000d0/ c C ab,0 data (coeffs(3,n),n=1,numfunc)/ , +0.94540d+00,0.934715d0,+0.955689d+00,+0.729974d+00, , +0.836897d+00,0.51473d0, 0.54235d0, 0.7961d0, 0.58908d0, , +0.821827d-01,+0.999849D+00,+0.73604D0,+1.133830D+00, , +0.690410d+00,1d0 ,2.63373D+00,1.00000D0,1.d0, - , +0.54235d0 ,1.00000d0/ + , +0.54235d0 ,1.00000d0 ,1.000000d0/ c X s,1 data (coeffs(4,n),n=1,numfunc)/ , +0.50730d+00,0.400271d0,+0.573805d+00,-0.744056d+00, , -0.251173d+01,-0.74720d0, -0.79920d0, -0.8765d0, -0.5183d0, , -0.360781d+00,+0.478400D-01,-0.4117D0,+2.925270D-01, , -0.521270d+00,0d0 ,0d0,1.13116D+00,7.26479D-01, - , -0.79919d0 ,6.61160d-1/ + , -0.79919d0 ,6.61160d-1 ,0.698900d0/ c C ss,1 data (coeffs(5,n),n=1,numfunc)/ , +0.23487d+01,2.82332d0,+0.271681d+01,-0.338622d-01, , +0.268920d+00,-0.26070d0, -0.01710d0, -2.117d0, -2.4029d0, , +0.318843d-01,-0.691682D+00,-1.0479D0,-1.322980D+00, , -1.562080d+00,-5.53170D0 ,3.24128D0,-2.55352D0,-4.33879D0, - , +0.01714d0 ,-6.90539d0/ + , +0.01714d0 ,-6.90539d0 ,-4.868902d0/ c C ab,1 data (coeffs(6,n),n=1,numfunc)/ , +0.74710d+00,1.14105d0,+0.788552d+00,+0.335287d+01, , +0.172051d+01,6.92980d0, 7.01460d0, 5.7060d0, 4.4237d0, , +0.456466d+01,+0.140626D+01,+3.0270D0,-2.811967D+00, , +6.302700d0,3.24511D+00 ,-1.05450D0,3.99051D0,2.37031D0, - , +7.01464d0 ,1.79413d0/ + , +7.01464d0 ,1.79413d0 ,2.433266d0/ c X s,2 data (coeffs(7,n),n=1,numfunc)/ , +0.74810d+00,0.832857d0,+0.660975d+00,+0.559920d+01, , +0.156233d-01,5.07830d0, 5.57210d0, 4.2639d0, 3.4256d0, , +0.351994d+01,+0.176125D+01,+2.4368D0,+3.338789D+00, , +3.254290d+00,0d0 ,0d0,-2.74915D0, 1.04760D0, - , +5.57212d0 ,5.74541d-1/ + , +5.57212d0 ,5.74541d-1 ,0.508940d0/ c C ss,2 data (coeffs(8,n),n=1,numfunc)/ , -0.24868d+01,-2.59412d0,-0.287103d+01,-0.125170d-01, , -0.550769d+00,0.43290d0, -1.30640d0, 2.3235d0, 5.6174d0, , -0.178512d+01,+0.394796D+00,+4.9807D0,+6.359191D+00, , +1.942930d+0,3.07958D+01,-1.06407D+01,1.18926D01,1.82308D01, - , -1.3063d0 ,3.13343d01/ + , -1.3063d0 ,3.13343d01 ,21.29572d0/ c C ab,2 data (coeffs(9,n),n=1,numfunc)/ , -0.45961d+01,-5.33398d0,-0.547869d+01,-0.115430d+02, , -0.278498d+01,-24.7070d0, -28.3820d0,-14.9820d0,-19.222d0, , -0.135529d+02,-0.744060D+01,-10.075D0,+7.431302D+00, , -14.97120d+00,-2.52893D01,-7.29853D-01,-1.70066D1,-1.13995D1, - , -28.382d0 ,-1.20477d01/ + , -28.382d0 ,-1.20477d01,-15.446008d0/ c X s,3 data (coeffs(10,n),n=1,numfunc)/ , 0.0000000d0,0.0d000000, 0.00000000d0,-0.678549d+01, , 0.00000000d0,-4.10750d0, -5.86760d0 ,0d0 , -2.6290d0, , -0.495944d+01,0.d0000000000,+1.3890D0,-1.051158D+01, , 0.0000000d0 ,0d0 ,0d0,1.20900D01,-5.70635D0, - , -5.8676d0 ,-5.25671d0/ + , -5.8676d0 ,-5.25671d0 ,-3.744903d0/ c C ss,3 data (coeffs(11,n),n=1,numfunc)/ , 0.0000000d0,0.0d000000, 0.00000000d0,-0.802496d+00, , +0.103947d+01,-1.99250d0, 1.05750d0,0d0 , -9.1792d0, , +0.239795d+01,0.d0000000000,-12.890D0,-7.464002D+00, , 0.d0,-5.64196D+01,-1.60471D+01,-2.69452D01,-3.17430D01, - , +1.0575d0 ,-5.10533D01/ + , +1.0575d0 ,-5.10533D01 ,-36.020866d0/ c C ab,3 data (coeffs(12,n),n=1,numfunc)/ , 0.0000000d0,0.0d000000, 0.00000000d0,+0.808564d+01, , -0.457504d+01, 23.1100d0, 35.0330d0,0d0 , 42.572d0, , +0.133820d+02,0.000000d0,+20.611D0,-1.969342D+00, , 0.0000000d0 ,1.44407D+01, 4.94024D0,1.07292D0,6.58405D0, - , +35.033d0 ,1.40847d01/ + , +35.033d0 ,1.40847d01 ,17.644390d0/ c X s,4 data (coeffs(13,n),n=1,numfunc)/ , 0.0000000d0,0.0d000000, 0.00000000d0,+0.449357d+01, , 0.00000000d0, 1.17170d0, 3.04540d0, 0d0 , 2.2886d0, , +0.241165d+01,0.000000d0,-1.3529D0,+1.060907D+01, , 0.0000000d0 ,0d0 ,0d0, -5.71642D0,1.32794D01, - , +3.0454d0 ,1.16386d01/ + , +3.0454d0 ,1.16386d01,10.060790d0/ c C ss,4 data (coeffs(14,n),n=1,numfunc)/ , 0.0000000d0,0.0d000000, 0.00000000d0,+0.155396d+01, , 0.00000000d0, 2.48530d0, 0.88540d0, 0d0 , 6.2480d0, , -0.876909d+00,0.000000d0,9.6446D0,+1.827082D+00, , 0.0000000d0,3.21250D+01,2.51047D+01,1.70927D01,1.72901D01, - , +0.8854d0 ,2.64423d01/ + , +0.8854d0 ,2.64423d01 ,19.177018d0/ c C ab,4 data (coeffs(15,n),n=1,numfunc)/ , 0.0000000d0,0.0d000000, 0.00000000d0,-0.447857d+01, , 0.00000000d0,-11.3230d0, -20.4280d0, 0d0, -42.005d0, , -0.317493d+01,0.000000d0,-29.418D0,-1.174423D+01, , 0.0000000d0,1.96870D+01,-7.31760D0,8.88211D0,-3.78132D0, - , -20.428d0 ,-8.50809d0/ + , -20.428d0 ,-8.50809d0 ,-8.879494d0/ c c X +0.1! coeffs for HF exchange c diff --git a/src/nwdft/xc/xc_util.F b/src/nwdft/xc/xc_util.F index fca19f6a13..ef069e107a 100644 --- a/src/nwdft/xc/xc_util.F +++ b/src/nwdft/xc/xc_util.F @@ -43,6 +43,7 @@ c + xfac(72) + xfac(73) + xfac(74) + + xfac(75) + cfac(75) + w xfac(76) + xfac(77) + cfac(76) + cfac(77) + + w xfac(78) + cfac(78) + L lxdm + cc AJL/Begin/FDE + xfac_fde(3) + xfac_fde(4) + xfac_fde(5) + xfac_fde(6) + @@ -198,6 +199,7 @@ cb973 . xfac(22).ne.0d0.or. cwb97 should have 2nds . xfac(76).ne.0d0.or. . xfac(77).ne.0d0.or. + . xfac(78).ne.0d0.or. c chcth . cfac(13).ne.0d0.or. cCbecke97 . cfac(14).ne.0d0.or. @@ -237,6 +239,7 @@ chp414 . cfac(21).ne.0d0.or. cwb97 should have 2nds . cfac(76).ne.0d0.or. . cfac(77).ne.0d0.or. + . cfac(78).ne.0d0.or. . cfac(36).ne.0d0) if (util_module_avail("nwxc")) then call nwxc_getvals("nwxc_has_2nd",out1) @@ -355,6 +358,7 @@ c . xfac(50).ne.0d0.or. . xfac(76).ne.0d0.or. . xfac(77).ne.0d0.or. + . xfac(78).ne.0d0.or. . xfac(51).ne.0d0) if (.not.rtdb_get(rtdb, 'dft:cam_exch', mt_log, 1, cam_exch)) & cam_exch=.false. @@ -512,6 +516,7 @@ c . xfac(75).ne.0d0.or. ! hcth147@tz2p . xfac(76).ne.0d0.or. ! wb97 . xfac(77).ne.0d0.or. ! wb97x + . xfac(78).ne.0d0.or. ! wb97x-d3 c . cfac(5).ne.0d0.or. ! PW91 . cfac(13).ne.0d0.or. ! HCTH @@ -562,7 +567,8 @@ c . cfac(74).ne.0d0.or. ! r^2SCAN-L . cfac(75).ne.0d0.or. ! hcth147@tz2p . cfac(76).ne.0d0.or. ! wb97 - . cfac(77).ne.0d0 ! wb97x + . cfac(77).ne.0d0.or. ! wb97x + . cfac(78).ne.0d0 ! wb97x-d3 . ) c return diff --git a/src/nwdft/xc/xc_vdw_util.F b/src/nwdft/xc/xc_vdw_util.F index 0045f8001e..8a2f016f52 100644 --- a/src/nwdft/xc/xc_vdw_util.F +++ b/src/nwdft/xc/xc_vdw_util.F @@ -792,6 +792,12 @@ c m06hf else if (xccomb(34)) then scalesr6 = 1.446d0 scales8 = 0.000d0 +c wb97-d3 + else if (xccomb(78)) then + scalesr6 = 1.281d0 + scalesr8 = 1.094d0 + scales6 = 1d0 + scales8 = 1d0 c hf else if (xfac(1).eq.1d0) then scalesr6 = 1.158d0 @@ -1004,6 +1010,7 @@ c xc_neff=0.8d0 return endif + nv=0 if(z.le.2) nv=z if(z.le.10) nv=z-2 if(z.gt.10) stop 'neff stop '