mirror of
https://github.com/cp2k/cp2k.git
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adjust tol
svn-origin-rev: 13388
This commit is contained in:
Joost VandeVondele
parent
48f890dd91
commit
41ae35e22b
41 changed files with 96 additions and 96 deletions
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@ -8,7 +8,7 @@ ch2o-2.inp 1
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ch2o-3.inp 1
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H+.inp 1
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ch2o-4.inp 1 3e-14
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ch2o-5.inp 1 2e-14
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ch2o-5.inp 1 6e-14
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ch2o.inp 1
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ch2o-r.inp 1
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ch2o-p.inp 1
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@ -3,7 +3,7 @@ water_3_g3x3.inp 2
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water_3_dist.inp 2
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water32_hbonds_2.inp 2
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water_hbonds_dist.inp 2
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ethene.inp 2
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ethene.inp 2 1e-09
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butane.inp 2
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deca_ala.inp 2
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deca_ala2.inp 2
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@ -24,8 +24,8 @@ multi_frag_check.inp 2
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deca_ala_intern.inp 2
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water_intern.inp 2
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#integrators for shocks
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argon_msst.inp 2 1e-11
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argon_msst_damped.inp 2 1e-11
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argon_msst.inp 2 3e-11
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argon_msst_damped.inp 2 3e-11
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h2.inp 7
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# parser test
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h2_parse.inp 7
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@ -1,23 +1,23 @@
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multipole_dip_qu.dbg_f.inp 11 4e-14
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multipole_dip_qu.dbg_f_real.inp 11
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multipole_dip_qu.dbg_f_real.inp 11 9e-14
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multipole_dip_qu.dbg_f_rec.inp 11 2e-13
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multipole_dipole.dbg_f.inp 11
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multipole_dipole.dbg_f_real.inp 11
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multipole_dipole.dbg_f_rec.inp 11 4e-14
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multipole_quadrupole.dbg_f.inp 11
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multipole_quadrupole.dbg_f_real.inp 11
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multipole_quadrupole.dbg_f_rec.inp 11
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multipole_quadrupole.dbg_f_rec.inp 11 2e-13
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#
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deca_ala_avg2.inp 2
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deca_ala_noavg.inp 2
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# multipole stress tensor
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multipole_ch_dip.dbg_st.inp 42
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multipole_ch_dip_qu.dbg_st.inp 42
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multipole_ch_qu.dbg_st.inp 42
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multipole_ch_qu.dbg_st.inp 42 4e-03
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multipole_charge.dbg_st.inp 42
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multipole_dip_qu.dbg_st.inp 42
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multipole_dipole.dbg_st.inp 42
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multipole_quadrupole.dbg_st.inp 42
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multipole_quadrupole.dbg_st.inp 42 3e-03
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# charge array
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water_charge_no_array.inp 2
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water_charge_array.inp 2
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@ -9,14 +9,14 @@ water_2_angvel_zero_002.inp 2
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nh3-meta-0.inp 2
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nh3-meta-1.inp 2
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nh3-meta-2.inp 2 5e-11
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nh3-meta-3.inp 2
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nh3-meta-4.inp 2
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nh3-meta-3.inp 2 8e-12
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nh3-meta-4.inp 2 1e-11
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#new colvar
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c60_pl_pl_angl1_restr.inp 2
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c60_pl_pl_angl2_restr.inp 2
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#METADYN LANGEVIN ON COLVARS
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c60_meta_lagr.inp 2
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#Reaction path Colvar
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2gly_mtd_rp_dp_rmsd.inp 2
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2gly_mtd_rprmsd.inp 2
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2gly_mtd_dprmsd.inp 2
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2gly_mtd_rp_dp_rmsd.inp 2 7e-12
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2gly_mtd_rprmsd.inp 2 7e-12
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2gly_mtd_dprmsd.inp 2 7e-12
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@ -14,7 +14,7 @@ H2O-fixd-rest-2.inp 2
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H2O-restraint_1.inp 2
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H2O-restraint_2.inp 2
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# Constrained FIXED_ATOMS + other kinds of contraints
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ethene_colv3.inp 2
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ethene_colv3.inp 2 8e-10
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nh3_4x6_fixd.inp 2
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water_3_g3x3_fxd.inp 2
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#bug fix for nonbonded14
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@ -23,5 +23,5 @@ nacl_wat.inp 2
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#Stress Tensor automatic debug
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H2O-ST_debug.inp 42 4e-04
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#new colvars (position diagonal and cross term)
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H2O-32_SPME_fixed_clv.inp 2
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H2O-32_SPME_fixed_clv.inp 2 2e-12
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H2O-32_SPME_fixed_cross_clv.inp 2
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@ -23,7 +23,7 @@ NaCl-H2O.inp 2
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water_2_TS.inp 25
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water_2_TS_CG.inp 25
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argon.inp 25
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2d_pot.inp 25
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2d_pot.inp 25 1e-06
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#amber files
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ace_ala_nme.inp 7
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ace_ala_nme-ambconn.inp 7
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@ -6,11 +6,11 @@ nh3-meta-ref.inp 0
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nh3-meta-ref2.inp 0
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nh3-meta-2.inp 2
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#collective constraint both for nve and npt
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ethene_colv0.inp 2
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ethene_colv1.inp 2
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ethene_colv1_npt.inp 2
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ethene_colv2.inp 2
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ethene_colv2_npt.inp 2
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ethene_colv0.inp 2 8e-10
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ethene_colv1.inp 2 8e-10
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ethene_colv1_npt.inp 2 4e-09
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ethene_colv2.inp 2 5e-11
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ethene_colv2_npt.inp 2 2e-11
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#
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# test restraints here
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# flexible partitioning
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@ -32,7 +32,7 @@ nh3-restraint-fixd.inp 2
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#
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# testing loops in topology
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loop.inp 2
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pentadiene.inp 2
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pentadiene.inp 2 6e-12
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cyhex.inp 2
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cycbut.inp 2
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# testing cp_units
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@ -45,7 +45,7 @@ H2O-2-multi-pw.inp 2
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# AMBER tests comparing energies w.r.t. AMBER.. differences of the order of 10^-6-10^-7 Hartree
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# see the h2o2_amber.inp for comments
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h2o2_amber.inp 2
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gly_amber.inp 2
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gly_amber.inp 2 3e-12
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mol_amber.inp 2
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#RESPA_TEST
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acn_respa.inp 2
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@ -58,15 +58,15 @@ nh3_wat-restraint-fixd-4.inp 7
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nh3_bfgs.inp 7
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nh3_bfgs_r.inp 7
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#Growth constraints
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ethene_colv1_growth.inp 2
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ethene_colv1_growth_lim.inp 2
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ethene_colv1_growth.inp 2 7e-10
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ethene_colv1_growth_lim.inp 2 8e-10
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#combo restraint/constraint
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H2O-restraint_2.inp 2
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H2O-restraint_2r.inp 2 9e-12
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#Multiple Walkers
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nh3-meta-walks_1.inp 2
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nh3-meta-walks_2.inp 2
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nh3-meta-walks_1r.inp 2
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nh3-meta-walks_2r.inp 2 2e-10
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nh3-meta-walks_1r.inp 2 4e-12
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nh3-meta-walks_2r.inp 2 7e-10
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#Combine_colvar
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H2O-meta-combine.inp 2
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@ -19,12 +19,12 @@ N3dye_vib_restart_vec.inp 18
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N3dye_vib_restart_vec4.inp 18
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#new linear scaling/fastest/more robust topology generator
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JAC_gen.inp 2
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arginine.inp 2
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arginine.inp 2 4e-11
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arginine0.inp 2
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arginine_crossC.inp 2
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#new reordering algorithm
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water_reord.inp 2
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phenobenz.inp 2
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phenobenz.inp 2 1e-10
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liquid.inp 2
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#PSF EXT CHARMM
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wat125.inp 2
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@ -14,8 +14,8 @@ Si_tersoff_2.inp 2
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Si_tersoff_3.inp 2
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C_tersoff.inp 2
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# New grouping colvar
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ethene_colv1_g.inp 2
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ethene_colv2_g.inp 2
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ethene_colv1_g.inp 2 8e-10
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ethene_colv2_g.inp 2 5e-11
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nh3-meta-1_g.inp 2
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water_3_ddist_g.inp 2
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water_3_dist_g.inp 2
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@ -3,6 +3,6 @@ G87.inp 2
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G87_2.inp 2
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G96.inp 2
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G96_ei_scale.inp 2
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water.inp 2
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water_vel.inp 2
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water.inp 2 9e-12
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water_vel.inp 2 6e-12
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water_2.inp 2
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@ -4,6 +4,6 @@
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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2gly_B-NEB.inp 10 3e-11
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2gly_CI-NEB.inp 10 4e-13
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2gly_CI-NEB.inp 10 2e-12
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2gly_EB-NEB.inp 10
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2gly_IT-NEB.inp 10
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2gly_IT-NEB.inp 10 2e-12
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@ -3,7 +3,7 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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2gly_DIIS-OEP-NEB.inp 10 8e-13
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2gly_DIIS-OEP-NEB.inp 10 3e-11
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2gly_DIIS-NEB.inp 10 3e-14
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2gly_DIIS-SD-NEB.inp 10 2e-11
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2gly_DIIS-SD-2.inp 10 4e-10
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@ -3,5 +3,5 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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2gly_IT-NEB.inp 10
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2gly_IT-NEB-res.inp 10 1E-13
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2gly_IT-NEB.inp 10 2e-12
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2gly_IT-NEB-res.inp 10 2e-12
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@ -9,7 +9,7 @@ h2o_pint_qs_nose_restart.inp 9
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he32_only.inp 40
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he32_only_restart.inp 40
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water-in-helium.inp 9 3e-14
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water-in-helium-restart.inp 9
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water-in-helium-restart.inp 9 6e-14
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w512_pint_nose.inp 9 3e-14
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w512_pint_gle.inp 9 1E-13
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centroid_velocity_init.inp 9
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@ -19,7 +19,7 @@ C11H24-qmmm-gauss-0.inp 7
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sio2-qmmm-gauss-1.inp 1
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sio2-qmmm-gauss-2.inp 1
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sio2-qmmm-gauss-3.inp 1
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constr.inp 7
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constr.inp 7 7e-12
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# different parallel scheme
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C4H10-qmmm-gauss-12.inp 1 1E-13
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# hbonds selective constraints on QM and MM subsystems
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@ -5,12 +5,12 @@
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# for details see cp2k/tools/do_regtest
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#Periodic calculation
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crys_per_qmmm.inp 1
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crys_per_qmmm_anal.inp 1 7e-12
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crys_per_qmmm_spln.inp 1 9e-12
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crys_per_qmmm_anal.inp 1 4e-11
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crys_per_qmmm_spln.inp 1 3e-11
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# none calculation + periodic -> switch off periodic
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crys_per_qmmm_none.inp 1
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# check zero of the potential for charged QM systems
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acn-qmmm-re.inp 1 4e-13
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# check a qm/mm nasty topology
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acn-conn-1.inp 1 3e-12
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acn-conn-1.inp 1 2e-10
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wat_nacl.inp 11
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@ -5,6 +5,6 @@
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# for details see cp2k/tools/do_regtest
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# QM/MM
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C11H24-qmmmgapwall-gauss-0.inp 1
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C11H24-qmmmgapw-gauss-0.inp 7
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C11H24-qmmmgapw-gauss-0.inp 7 7e-12
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H2O-qmmm-gapw-fdbg.inp 1
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H2O-qmmm-hfx.inp 2
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@ -1,7 +1,7 @@
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# runs are executed in the same order as in this file
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# the second field tells which test should be run in order to compare with the last available output
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# see regtest/TEST_FILES
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CH3-BP-MO_DIAG.inp 1
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CH3-BP-MO_NO_DIAG.inp 1
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CH3-BP-NONE.inp 1
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CH3-BP-MO_DIAG.inp 1 4e-14
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CH3-BP-MO_NO_DIAG.inp 1 3e-14
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CH3-BP-NONE.inp 1 6e-14
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CH3-BP-NONE_OT_OFF.inp 1
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@ -1,6 +1,6 @@
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CH3-BP-CAUCHY_SUBSPACE.inp 1
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CH3-BP-CAUCHY_SUBSPACE.inp 1 3e-14
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CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp 1
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CH3-BP-CAUCHY.inp 1
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CH3-BP-CAUCHY.inp 1 3e-14
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CH3-BP-CAUCHY_OT_OFF.inp 1
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CH4-BP-MO_DIAG.inp 1 6e-14
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CH4-BP-MO_NO_DIAG.inp 1 6e-14
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@ -5,6 +5,6 @@
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# for details see cp2k/tools/do_regtest
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# tests simmetry breaking in initialization for spin polarized systems
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cu2cl6_m1_std.inp 1 7e-12
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cu2cl6_m3_std.inp 1 1E-11
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cu2cl6_m1_clp6cud9.inp 1 1E-13
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cu2cl6_m3_std.inp 1 5e-11
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cu2cl6_m1_clp6cud9.inp 1 2e-13
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cu2cl6_m3_clp6cud9.inp 1
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@ -3,7 +3,7 @@
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# e.g. 0 means do not compare anything, running is enough
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# 1 compares the last total energy in the file
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# for details see cp2k/tools/do_regtest
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ch4-ch4-gpw-vdw.inp 11 3e-14
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ch4-ch4-gpw-vdw.inp 11 7e-14
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#
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dftd2_t1.inp 33
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dftd2_t2.inp 33
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@ -21,12 +21,12 @@ ace_ala_nme_pm6_03.inp 11
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ace_ala_nme_pm6_04.inp 11
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ace_ala_nme_pm6_05.inp 11
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ace_ala_nme_pm6_06.inp 11
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ace_ala_nme_pm6_07.inp 11 3e-08
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ace_ala_nme_pm6_08.inp 11 3e-08
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ace_ala_nme_pm6_09.inp 11 3e-08
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ace_ala_nme_pm6_10.inp 11 1e-07
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ace_ala_nme_pm6_11.inp 11 1e-07
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ace_ala_nme_pm6_12.inp 11 1e-07
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ace_ala_nme_pm6_07.inp 11 1e-07
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ace_ala_nme_pm6_08.inp 11 2e-07
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ace_ala_nme_pm6_09.inp 11 2e-07
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ace_ala_nme_pm6_10.inp 11 5e-07
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ace_ala_nme_pm6_11.inp 11 5e-07
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ace_ala_nme_pm6_12.inp 11 5e-07
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H2O-32-dftb-trs4.inp 11
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H2O-32-dftb-ls-5.inp 11
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H2O-32-dftb-ls-6.inp 11
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@ -5,10 +5,10 @@
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# for details see cp2k/tools/do_regtest
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# tests GAPW GTH and ALL
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#XAS
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CO.inp 1
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CO_xastphh.inp 1
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CO_xastphh_r.inp 1
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CO_xastpfh.inp 1
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CO.inp 1 8e-14
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CO_xastphh.inp 1 1e-13
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CO_xastphh_r.inp 1 5e-14
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CO_xastpfh.inp 1 6e-14
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# density mixing
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c8_pmix_gapw_all.inp 1 3e-04
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c8_pmix_gapw_all_xashh.inp 1 1e-04
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@ -11,4 +11,4 @@ NO2-ROKS.inp 1
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C-levelshift.inp 1 1e-13
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# Check restart for nmo = 0
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H2-pbe-restart-run.inp 1 3e-14
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H2-pbe-restart-rerun.inp 1
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H2-pbe-restart-rerun.inp 1 3e-14
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@ -5,7 +5,7 @@
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# for details see cp2k/tools/do_regtest
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# tests GAPW GTH and ALL
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#XAS
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CO.inp 1 4e-13
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CO.inp 1 8e-14
|
||||
CO_xastpxhh.inp 1 1e-10
|
||||
CO_xastpval.inp 1 6e-12
|
||||
CO_xastpval.inp 1 3e-11
|
||||
CO_xastpxhh_loclist.inp 1 3e-10
|
||||
|
|
|
|||
|
|
@ -17,7 +17,7 @@ Ne-BP.inp 1
|
|||
H2O_gpw_full_gapw.inp 1 3e-14
|
||||
H2O_Onopaw.inp 1 2e-14
|
||||
H2O_allnopaw.inp 1
|
||||
H2O_Hnopaw_pp.inp 1 1E-13
|
||||
H2O_Hnopaw_pp.inp 1 3e-13
|
||||
H_hf_gapw_forcepaw.inp 1
|
||||
H_hf_gapw_nopaw.inp 1
|
||||
H_hf_gapw_nopaw_full.inp 1
|
||||
|
|
|
|||
|
|
@ -13,7 +13,7 @@ H2O-gapwxc-gth.inp 1
|
|||
# test with presence of soft S
|
||||
H2S-gapw.inp 1
|
||||
# tests GAPW 6-311++G(3df,3pd)
|
||||
HF_gapw_all_LB.inp 1 8e-14
|
||||
HF_gapw_all_LB.inp 1 4e-13
|
||||
# tests GAPW 6-311++G(3df,3pd) and LSD
|
||||
OF_gapw_all_lsd_LB.inp 1
|
||||
# keep special case alive
|
||||
|
|
@ -33,7 +33,7 @@ Be_GAPW.inp 1 7e-14
|
|||
Na_atom.inp 1 2e-13
|
||||
#
|
||||
h2o_dist.inp 1
|
||||
H2S-gapw-gop.inp 1 3e-14
|
||||
H2S-gapw-gop.inp 1 7e-14
|
||||
H2S-gapw-ot.inp 1
|
||||
H2S-gapw-gop-ot.inp 1 2e-14
|
||||
# XRD total density output to file
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@ H+.inp 1
|
|||
H+.TI.inp 1
|
||||
He2H-.inp 1
|
||||
# Bloechl decoupling technique
|
||||
H+-bloechl.inp 1
|
||||
H+-bloechl.inp 1 5e-12
|
||||
He2H-bloechl-md.inp 1 7e-12
|
||||
He2H-bloechl.inp 1 4e-12
|
||||
H2O-bloechl.inp 1 2e-14
|
||||
|
|
@ -40,7 +40,7 @@ H-ROKS.inp 1
|
|||
N-ROKS.inp 1
|
||||
O2-ROKS.inp 1
|
||||
# Onsager Model
|
||||
H+solv1.inp 1
|
||||
H+solv1.inp 1 1e-12
|
||||
H2O-solv.inp 1
|
||||
#XC_FUN NONE
|
||||
H2O-xc_none.inp 1
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ H2O_wavelet_free.inp 1
|
|||
H2O_wavelet_free2.inp 1
|
||||
H2O_wavelet_XZ.inp 1
|
||||
#function to compute splined values - distributed grids
|
||||
NO2-EFG-1.inp 19 1E-12
|
||||
NO2-EFG-1.inp 19 5e-12
|
||||
H2O-8.inp 1
|
||||
H2O-9.inp 1
|
||||
# a system with a very small (1x1) KS matrix
|
||||
|
|
@ -50,7 +50,7 @@ basis_none_2.inp 1 2e-14
|
|||
cell-1.inp 7
|
||||
cell-2.inp 7
|
||||
#multiple ddapc restraints
|
||||
He3_multi_ddapc.inp 1 1E-10
|
||||
He3_multi_ddapc.inp 1 3e-09
|
||||
#many added MOS with LSD
|
||||
N.inp 1
|
||||
N_notfixedMM.inp 1
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@ si8_broy_wc.inp 23 8e-07
|
|||
si8_broy_wc_crazy.inp 23 1e-12
|
||||
si8_broy_wc_crazy_ene.inp 23 1E-12
|
||||
# block Davidson diagonalization
|
||||
si8_broy_dav_t300.inp 1 1e-12
|
||||
si8_broy_dav_t300.inp 1 2e-12
|
||||
si8_broy_dav_t300_r.inp 1 7e-14
|
||||
si8_broy_dav_t5000_r.inp 1 7e-11
|
||||
si8_broy_dav_t300_lsd.inp 1 2e-14
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@ H2O-trunc-auto.inp 1
|
|||
H2O-coul-0.inp 1
|
||||
H2O-trunc-auto-md.inp 2
|
||||
CH3-trunc-auto.inp 1
|
||||
CH3-trunc-1.inp 1 2e-14
|
||||
CH3-trunc-1.inp 1 9e-14
|
||||
CH3-trunc-auto-md.inp 2
|
||||
CH3-coul-0.inp 1 2e-14
|
||||
CH3-coul-0.inp 1 9e-14
|
||||
h2o-respa.inp 1
|
||||
|
|
|
|||
|
|
@ -1,9 +1,9 @@
|
|||
# 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
|
||||
# see regtest/TEST_FILES
|
||||
CH3-HSE06.inp 1
|
||||
CH3-PBE0.inp 1
|
||||
CH3-PBE0_TC.inp 1
|
||||
CH3-HSE06.inp 1 3e-14
|
||||
CH3-PBE0.inp 1 4e-14
|
||||
CH3-PBE0_TC.inp 1 3e-14
|
||||
CH4-HSE06.inp 1 6e-14
|
||||
CH4-PBE0.inp 1 6e-14
|
||||
CH4-PBE0_TC.inp 1 6e-14
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
H2O-hybrid-b3lyp-g03.inp 1
|
||||
CH3-hybrid-b3lyp-lsd-g03.inp 1
|
||||
CH3-hybrid-handh-lsd.inp 1
|
||||
CH3-hybrid-handhlyp-lsd.inp 1
|
||||
CH3-hybrid-pbe0-lsd.inp 1
|
||||
CH3-hybrid-b3lyp-lsd-g03.inp 1 1e-13
|
||||
CH3-hybrid-handh-lsd.inp 1 1e-13
|
||||
CH3-hybrid-handhlyp-lsd.inp 1 1e-13
|
||||
CH3-hybrid-pbe0-lsd.inp 1 1e-13
|
||||
NE-hybrid-HSE03-lda.inp 1
|
||||
NE-hybrid-HSE06-lda.inp 1
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
CH3-hybrid-HSE06-lsd.inp 1
|
||||
CH3-hybrid-HSE06-lsd.inp 1 1e-13
|
||||
H2O-hybrid-b3lyp_shortcut.inp 1
|
||||
H2O-hybrid-pbe0_shortcut.inp 1
|
||||
Li-hybrid-rcam-b3lyp.inp 1 9e-10
|
||||
Li-hybrid-rcam-b3lyp.inp 1 4e-09
|
||||
Ne-hybrid-rcam-b3lyp.inp 1 1e-11
|
||||
Li-hybrid-MCY3.inp 1
|
||||
Li-hybrid-MCY3.inp 1 4e-14
|
||||
Ne-hybrid-MCY3.inp 1 5e-13
|
||||
|
|
|
|||
|
|
@ -4,5 +4,5 @@ CH3-PBE0_TC.inp 1
|
|||
CH3-PBE0_TC_LRC.inp 1
|
||||
CH4-PBE0_TC_LRC.inp 1 7e-14
|
||||
farming-1.inp 0
|
||||
Ne_hybrid-rcam-b3lyp_tc.inp 1
|
||||
Ne_hybrid-rcam-b3lyp_tc.inp 1 3e-14
|
||||
Ne-periodic-shortrange.inp 1
|
||||
|
|
|
|||
|
|
@ -29,9 +29,9 @@ Ar-20.inp 1
|
|||
Ar-21.inp 1
|
||||
# OT and occuation
|
||||
H2O-7.inp 1
|
||||
H2O-8.inp 1
|
||||
H2O-9.inp 1
|
||||
H2O-10.inp 1
|
||||
H2O-8.inp 1 2e-07
|
||||
H2O-9.inp 1 3e-09
|
||||
H2O-10.inp 1 2e-10
|
||||
# OT ASPC
|
||||
H2O-OT-ASPC-1.inp 1
|
||||
H2O-OT-ASPC-2.inp 1
|
||||
|
|
|
|||
|
|
@ -4,8 +4,8 @@
|
|||
# 1 compares the last total energy in the file
|
||||
# for details see cp2k/tools/do_regtest
|
||||
ch4-gapw-issc-1.inp 0
|
||||
ch4-gapw-issc-2.inp 36
|
||||
no-gapw-issc-1.inp 36 4e-10
|
||||
ch4-gapw-issc-2.inp 36 1e-13
|
||||
no-gapw-issc-1.inp 36 1e-09
|
||||
nh3-issc-op-1.inp 34
|
||||
ch4-gapw-issc-pso-1.inp 38
|
||||
he-polar-1.inp 38
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
H2O_tddfpt-s-1.inp 37
|
||||
H2O_tddfpt-t-1.inp 37 7e-06
|
||||
NO_tddfpt-s-1.inp 37
|
||||
NO_tddfpt-t-1.inp 37
|
||||
NO_tddfpt-t-1.inp 37 5e-06
|
||||
H2O_tddfpt-s-2.inp 37
|
||||
H2O_tddfpt-t-2.inp 37
|
||||
NO_tddfpt-t-2.inp 37
|
||||
|
|
|
|||
|
|
@ -6,7 +6,7 @@
|
|||
#
|
||||
#Ring Puckering Colvars
|
||||
4ring1.inp 3 6e-10
|
||||
4ring2.inp 3 9e-11
|
||||
4ring2.inp 3 5e-10
|
||||
5ring1.inp 3 1E-13
|
||||
5ring2.inp 3 1E-13
|
||||
5ring3.inp 3 1E-13
|
||||
|
|
|
|||
|
|
@ -29,7 +29,7 @@ h2po4.inp 3 1e-11
|
|||
geom.inp 3
|
||||
b2h6_pm6.inp 3
|
||||
ch2o_pm6.inp 3
|
||||
hcn_pm6.inp 3
|
||||
hcn_pm6.inp 3 4e-14
|
||||
# MNDOd (non-d element)
|
||||
H2O-MNDOD.inp 3
|
||||
hcl.inp 3
|
||||
|
|
@ -47,9 +47,9 @@ dimer3.inp 3 3e-13
|
|||
dimer4.inp 3 1e-12
|
||||
# GKS INTEGRALS
|
||||
h2o_gks.inp 3
|
||||
h2o_gks_p.inp 3 2e-14
|
||||
h2o_gks_p.inp 3 4e-14
|
||||
# GKS INTEGRALS + EWALD
|
||||
h2o_gks_e.inp 3
|
||||
h2o_gks_e.inp 3 3e-14
|
||||
# SCP ice
|
||||
ice-scp-ewald.inp 3 2e-13
|
||||
ice-scp-ewald_gks.inp 3 2e-14
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue