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#! functionals + DFTD3 interaction energies vs. other programs
molecule h2o_dimer {
0 1
O -1.551007 -0.114520 0.000000
H -1.934259 0.762503 0.000000
H -0.599677 0.040712 0.000000
--
0 1
O 1.350625 0.111469 0.000000
H 1.680398 -0.373741 -0.758561
H 1.680398 -0.373741 0.758561
no_reorient
}
set {
basis 6-31G
dft_radial_points 200
dft_spherical_points 590
guess sad
e_convergence 9
d_convergence 9
}
qchem_data = { #TEST
'M08-SO': -0.015457831899993835, #TEST
'EDF1': -0.01126603059999809, #TEST
'MPW1B95': -0.014382823700003655, #TEST
#'B97-D3': -0.014457017899999869, #TEST # moved to dftd3/
'PW6B95': -0.014544493599998987, #TEST
'wB97X': -0.015628902399981826, #TEST
'B3LYP5': -0.014495724699997936, #TEST
'LRC-wPBEh': -0.014707218200015859, #TEST
'B97-3': -0.013107695500011118, #TEST
'wB97M-V': -0.015223345600006155, #TEST
'dlDF': -0.010088011800021945, #TEST
'PW91': -0.016014746499990906, #TEST
'VV10': -0.016081289799984688, #TEST
'HCTH147': -0.013252202800018154, #TEST
'wB97X-D': -0.014624603200005026, #TEST
'B1B95': -0.013252541999989376, #TEST
'B5050LYP': -0.014947490799997354, #TEST
'HCTH407': -0.013576969300018504, #TEST
'M08-HX': -0.015079677599985075, #TEST
'M06': -0.01433740340000611, #TEST
'MPWB1K': -0.014399146500011284, #TEST
'B3LYP': -0.014530691900006332, #TEST
'B1PW91': -0.01306882930001052, #TEST
'MPW1K': -0.014260395900009826, #TEST
'M11-L': -0.012019633599990698, #TEST
'MGGA_MS1': -0.01351906039998596, #TEST
'CAM-B3LYP': -0.015949469999995358, #TEST
'HCTH120': -0.014021496899999875, #TEST
'B97M-V': -0.014093954400010489, #TEST
'TPSS': -0.014166766300007794, #TEST
'M06-2X': -0.014908116099988433, #TEST
'M05': -0.015658180300007984, #TEST
'BHHLYP': -0.014826161000002003, #TEST
'B3PW91': -0.013387121399986768, #TEST
'BB1K': -0.01348168410000028, #TEST
'M06-HF': -0.015305073399986213, #TEST
'BOP': -0.011758206199985466, #TEST
'MGGA_MS2': -0.013864158900005918, #TEST
'MGGA_MS0': -0.014110803499988833, #TEST
'B97-K': -0.014334623400017676, #TEST
'revTPSS': -0.01401370380000344, #TEST
'HCTH93': -0.011037074399993685, #TEST
'wB97': -0.0160148410000005, #TEST
'BP86': -0.013888959300004444, #TEST
'PBE0': -0.014959106900008123, #TEST
'BLYP': -0.014295819799983178, #TEST
'B97': -0.013959107299996276, #TEST
'X3LYP': -0.01518704669999238, #TEST
'B97-1': -0.014677337999998485, #TEST
'revTPSSh': -0.013956341099998326, #TEST
'LC-VV10': -0.01564637040000605, #TEST
'O3LYP': -0.012458762299985437, #TEST
'PWB6K': -0.015027543100018192, #TEST
'M05-2X': -0.015140837600000623, #TEST
'M11': -0.015210644100008608, #TEST
'B1LYP': -0.01442269369998428, #TEST
'EDF2': -0.015517714200015575, #TEST
'B3P86': -0.014204538500010244, #TEST
'PBE': -0.015458037099989497, #TEST
'B97-2': -0.013202621199994269, #TEST
'wB97X-V': -0.015110275099985415, #TEST
'LRC-wPBE': -0.014715257600002474, #TEST
'TPSSh': -0.014080877399976544, #TEST
'B97-D': -0.01404225510000856, #TEST
#'wB97X-D3': -0.014866630699998495, #TEST # moved to dftd3/
# The following functionals are not included
# in Psi4 at the moment.
# 'VSXC': -0.013831423100000961, #TEST
# 'wM06-D3': -0.01516112189999319, #TEST
# 'SCAN0': -0.015104640800018387, #TEST
# 'revPBE0': -0.013125196299981212, #TEST
# 'revPBE': -0.012936360399990576, #TEST
# 'SOGGA11': -0.013399847600013004, #TEST
# 'MPW1PW91': -0.014253465099983487, #TEST
# 'MN12-SX': -0.013014032299992095, #TEST
# 'MGGA_MS2h': -0.013884631800010538, #TEST
# 'MN12-L': -0.012247615899994457, #TEST
# 'BMK': -0.013459764800003882, #TEST
# 'N12': -0.015315167000011343, #TEST
# 'MGGA_MVS': -0.014523163799992744, #TEST
# 'MPW1PBE': -0.014213777900010882, #TEST
# 'PKZB': -0.010730960099991194, #TEST
# 'SOGGA': -0.01718002680000552, #TEST
# 'MN15-L': -0.012257241699998644, #TEST
# 't-HCTH': -0.013934805299996356, #TEST
# 'B3TLAP': -0.015522181499989074, #TEST
# 'BP86VWN': -0.013888425199994003, #TEST
# 'PBE50': -0.01474868999999046, #TEST
# 'LRC-BOP': -0.015729893699997888, #TEST
# 'MGGA_MVSh': -0.014513894700002083, #TEST
# 'SOGGA11-X': -0.014139857399996458, #TEST
# 't-HCTHh': -0.01431957730001443, #TEST
# 'PBEsol': -0.016973350200004234, #TEST
# 'wM05-D': -0.014749651200006042, #TEST
# 'M06-L': -0.013173485099997606, #TEST
# 'N12-SX': -0.015641602000002308, #TEST
# 'PBEOP': -0.014218454399994584, #TEST
# 'SCAN': -0.01516967690001536, #TEST
# 'MPW1LYP': -0.015608801100000846, #TEST
# 'GAM': -0.01491073450002034, #TEST
} #TEST
# Current version of Psi4 does not match Q-Chem for these tests
expected_fail_qchem = ['B97-D', 'wB97X-D3'] #TEST
# The following data is from an older
# version of Psi4 (~April 2017, SHA: 53e752c)
old_psi4_data = { #TEST
'BP86': -0.013889878815405154, #TEST
'BLYP': -0.014294874492634335, #TEST
#'B97-D3': -0.014455902448531788, #TEST # moved to dftd3/
'B3LYP5': -0.014494768950584103, #TEST
'PBE': -0.015457134998626998, #TEST
'M05-2X': -0.015145056492713138, #TEST
'wB97X-D': -0.014613361929264101, #TEST
'wB97': -0.015991295341081013, #TEST
'HCTH120': -0.014020533321001949, #TEST
'dlDF': -0.010087591449917, #TEST
'PBE0': -0.014958205517643819, #TEST
'B97-1': -0.014676434498966273, #TEST
'PW91': -0.01602902561316455, #TEST
'M05': -0.015654414236166758, #TEST
'B3LYP': -0.014529738435527406, #TEST
'HCTH407': -0.013575929357500627, #TEST
'HCTH147': -0.01325130624383064, #TEST
'SOGGA': -0.01806810274382542, #TEST
'B97-2': -0.013201680603032173, #TEST
'B97-D': -0.014041140231540794, #TEST
'wB97X': -0.01638428793378921, #TEST
} #TEST
# Current version of Psi4 does not match pre-LibXC Psi4
# (~April 2017, SHA: 53e752c)
expected_fail_old_psi4 = ['B97-D', 'wB97X'] #TEST
for func in qchem_data.keys(): #TEST
psi4_ie = energy(func, molecule=h2o_dimer, bsse_type='nocp') #TEST
#TEST
qchem_ie = qchem_data[func] #TEST
#TEST
if func in expected_fail_qchem: #TEST
compare_values(qchem_ie, psi4_ie, 4, func + ': Psi4 vs. Q-Chem', exitonfail = False) #TEST
else: #TEST
compare_values(qchem_ie, psi4_ie, 4, func + ': Psi4 vs. Q-Chem') #TEST
#TEST
if func not in old_psi4_data: #TEST
continue #TEST
#TEST
old_psi4_ie = old_psi4_data[func] #TEST
if func in expected_fail_old_psi4: #TEST
compare_values(old_psi4_ie, psi4_ie, 6, func + ': Psi4 vs. Psi4 1.0 (pre-Libxc)', exitonfail = False) #TEST
else: #TEST
compare_values(old_psi4_ie, psi4_ie, 6, func + ': Psi4 vs. Psi4 1.0 (pre-Libxc)') #TEST