/usr/share/psi/python/qcdb/psivarrosetta.py is in psi4-data 1:0.3-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 | useme2psivar = {
# <<< DFT >>>
'b3lyp.usemeraw': 'B3LYP FUNCTIONAL TOTAL ENERGY',
'b3lypd2.usemedash': 'B3LYP-D2 DISPERSION CORRECTION ENERGY',
'b3lypd3.usemedash': 'B3LYP-D3 DISPERSION CORRECTION ENERGY',
'b3lypd3bj.usemedash': 'B3LYP-D3BJ DISPERSION CORRECTION ENERGY',
'b3lypxdm.usemedash': 'B3LYP-XDM DISPERSION CORRECTION ENERGY',
'b2plyp.usemeraw': 'B2PLYP TOTAL ENERGY', # no psivar for fctl + dh, which would be the more restrictive def
'b2plypd2.usemedash': 'B2PLYP-D2 DISPERSION CORRECTION ENERGY',
'b2plypd3.usemedash': 'B2PLYP-D3 DISPERSION CORRECTION ENERGY',
'b2plypd3bj.usemedash': 'B2PLYP-D3BJ DISPERSION CORRECTION ENERGY',
'b970.usemeraw': 'B970 FUNCTIONAL TOTAL ENERGY',
'b970d2.usemedash': 'B970-D2 DISPERSION CORRECTION ENERGY',
'b97.usemeraw': 'B97 FUNCTIONAL TOTAL ENERGY',
'b97d2.usemedash': 'B97-D2 DISPERSION CORRECTION ENERGY',
'b97d3.usemedash': 'B97-D3 DISPERSION CORRECTION ENERGY',
'b97d3bj.usemedash': 'B97-D3BJ DISPERSION CORRECTION ENERGY',
'bp86.usemeraw': 'BP86 FUNCTIONAL TOTAL ENERGY',
'bp86d2.usemedash': 'BP86-D2 DISPERSION CORRECTION ENERGY',
'bp86d3.usemedash': 'BP86-D3 DISPERSION CORRECTION ENERGY',
'bp86d3bj.usemedash': 'BP86-D3BJ DISPERSION CORRECTION ENERGY',
'wb97x.usemeraw': 'WB97X FUNCTIONAL TOTAL ENERGY',
'wb97xd.usemeraw': 'WB97X-D TOTAL ENERGY',
'wb97xd.usemedash': 'WB97X-D DISPERSION CORRECTION ENERGY',
'wb97x2.usemeraw': 'WB97X-2 TOTAL ENERGY', # no psivar for fctl + dh, which would be the more restrictive def
'm052x.usemeraw': 'M05-2X FUNCTIONAL TOTAL ENERGY',
'm052xd3.usemedash': 'M05-2X-D3 DISPERSION CORRECTION ENERGY',
'm062x.usemeraw': 'M06-2X FUNCTIONAL TOTAL ENERGY',
'm062xd3.usemedash': 'M06-2X-D3 DISPERSION CORRECTION ENERGY',
'pbe.usemeraw': 'PBE FUNCTIONAL TOTAL ENERGY',
'pbed2.usemedash': 'PBE-D2 DISPERSION CORRECTION ENERGY',
'pbed3.usemedash': 'PBE-D3 DISPERSION CORRECTION ENERGY',
'pbed3bj.usemedash': 'PBE-D3BJ DISPERSION CORRECTION ENERGY',
'pbe0.usemeraw': 'PBE0 FUNCTIONAL TOTAL ENERGY',
'pbe0d2.usemedash': 'PBE0-D2 DISPERSION CORRECTION ENERGY',
'pbe0d3.usemedash': 'PBE0-D3 DISPERSION CORRECTION ENERGY',
'pbe0d3bj.usemedash': 'PBE0-D3BJ DISPERSION CORRECTION ENERGY',
'xyg3.usemeraw': 'XYG3 TOTAL ENERGY', # no psivar for fctl + dh, which would be the more restrictive def
'vv10.usemeraw': 'VV10 FUNCTIONAL TOTAL ENERGY',
'lcvv10.usemeraw': 'LC-VV10 FUNCTIONAL TOTAL ENERGY',
'dsdpbep86.usemeraw': 'DSD-PBEP86 TOTAL ENERGY', # no psivar for fctl + dh, which would be the more restrictive def
'm08hx.usemeraw': 'M08-HX FUNCTIONAL TOTAL ENERGY',
'm08so.usemeraw': 'M08-SO FUNCTIONAL TOTAL ENERGY',
'm11.usemeraw': 'M11 FUNCTIONAL TOTAL ENERGY',
'm11l.usemeraw': 'M11L FUNCTIONAL TOTAL ENERGY',
'pbe02.usemeraw': 'PBE0-2 TOTAL ENERGY', # no psivar for fctl + dh, which would be the more restrictive def
'dldf.usemeraw': 'DLDF FUNCTIONAL TOTAL ENERGY',
'dldfd.usemedash': 'DLDF+D DISPERSION CORRECTION ENERGY',
# <<< WFN >>>
#'usemeraw': 'HF TOTAL ENERGY',
'usemeraw': 'SCF TOTAL ENERGY',
'mp2.usemecorl': 'MP2 CORRELATION ENERGY',
'mp3.usemecorl': 'MP3 CORRELATION ENERGY',
'mp4.usemecorl': 'MP4 CORRELATION ENERGY',
'ccsd.usemecorl': 'CCSD CORRELATION ENERGY',
'ccsdt.usemecorl': 'CCSD(T) CORRELATION ENERGY',
'ccsdfullt.usemecorl': 'CCSDT CORRELATION ENERGY',
'ccsdtq.usemecorl': 'CCSDT(Q) CORRELATION ENERGY',
'fno.usemecrct': 'FNO CORRECTION ENERGY',
'fnomp3.usemecorl': 'MP3 FNO CORRELATION ENERGY',
'fnoccsd.usemecorl': 'CCSD FNO CORRELATION ENERGY',
'fnoccsdt.usemecorl': 'CCSD(T) FNO CORRELATION ENERGY',
'ccsdt.usemecrct': '(T) CORRECTION ENERGY',
'ccsdtq.usemecrct': '(Q) CORRECTION ENERGY',
'mp2.usemetrip': 'MP2 SAME-SPIN CORRELATION ENERGY',
'mp3.usemetrip': 'MP3 SAME-SPIN CORRELATION ENERGY',
'ccsd.usemetrip': 'CCSD SAME-SPIN CORRELATION ENERGY',
# <<< F12 >>>
'f12.usemeraw': 'HF-CABS TOTAL ENERGY',
'mp2f12.usemecorl': 'MP2-F12 CORRELATION ENERGY',
'ccsdaf12.usemecorl': 'CCSD-F12A CORRELATION ENERGY',
'ccsdbf12.usemecorl': 'CCSD-F12B CORRELATION ENERGY',
'ccsdcf12.usemecorl': 'CCSD-F12C CORRELATION ENERGY',
'ccsdnstaf12.usemecorl': 'CCSD(T)-F12A CORRELATION ENERGY',
'ccsdstaf12.usemecorl': 'CCSD(T*)-F12A CORRELATION ENERGY',
'ccsdtaf12.usemecorl': 'CCSD(T**)-F12A CORRELATION ENERGY',
'ccsdnstbf12.usemecorl': 'CCSD(T)-F12B CORRELATION ENERGY',
'ccsdstbf12.usemecorl': 'CCSD(T*)-F12B CORRELATION ENERGY',
'ccsdtbf12.usemecorl': 'CCSD(T**)-F12B CORRELATION ENERGY',
'ccsdnstcf12.usemecorl': 'CCSD(T)-F12C CORRELATION ENERGY',
'ccsdstcf12.usemecorl': 'CCSD(T*)-F12C CORRELATION ENERGY',
'ccsdtcf12.usemecorl': 'CCSD(T**)-F12C CORRELATION ENERGY',
'ccsdnstabf12.usemecrct': '(T)-F12AB CORRECTION ENERGY',
'ccsdstabf12.usemecrct': '(T*)-F12AB CORRECTION ENERGY',
'ccsdtabf12.usemecrct': '(T**)-F12AB CORRECTION ENERGY',
'ccsdnstcf12.usemecrct': '(T)-F12C CORRECTION ENERGY',
'ccsdstcf12.usemecrct': '(T*)-F12C CORRECTION ENERGY',
'ccsdtcf12.usemecrct': '(T**)-F12C CORRECTION ENERGY',
'mp2f12.usemetrip': 'MP2-F12 SAME-SPIN CORRELATION ENERGY',
'ccsdaf12.usemetrip': 'CCSD-F12A SAME-SPIN CORRELATION ENERGY',
'ccsdbf12.usemetrip': 'CCSD-F12B SAME-SPIN CORRELATION ENERGY',
'ccsdcf12.usemetrip': 'CCSD-F12C SAME-SPIN CORRELATION ENERGY',
# <<< SAPT >>>
'usemesapt': None,
'usemedftsapt': None,
'usemempsapt': None,
#'usemempsapt': 'MP2C DISP20 ENERGY',
'mp2cDisp20': 'MP2C DISP20 ENERGY',
'E1pol': 'DFT-SAPT ELST10,R ENERGY',
'E1exch':'DFT-SAPT EXCH10 ENERGY',
'E1exch(S2)': 'DFT-SAPT EXCH10(S^2) ENERGY', # ne'er used
'E2ind': 'DFT-SAPT IND20,R ENERGY',
'E2ind-exch': 'DFT-SAPT EXCH-IND20,R ENERGY',
'E2disp': 'DFT-SAPT DISP20 ENERGY',
'E2disp-exch': 'DFT-SAPT EXCH-DISP20 ENERGY',
'Elst10,r': 'SAPT ELST10,R ENERGY',
'Elst12,r': 'SAPT ELST12,R ENERGY',
'Elst13,r': 'SAPT ELST13,R ENERGY',
'Exch10': 'SAPT EXCH10 ENERGY',
'Exch10(S^2)': 'SAPT EXCH10(S^2) ENERGY',
'Exch11(S^2)': 'SAPT EXCH11(S^2) ENERGY',
'Exch12(S^2)': 'SAPT EXCH12(S^2) ENERGY',
'Ind20,r': 'SAPT IND20,R ENERGY',
'Exch-Ind20,r': 'SAPT EXCH-IND20,R ENERGY',
'Ind22': 'SAPT IND22 ENERGY',
'Exch-Ind22': 'SAPT EXCH-IND22 ENERGY',
'Ind30,r': 'SAPT IND30,R ENERGY',
'Exch-Ind30,r': 'SAPT EXCH-IND30,R ENERGY',
'Ind-Disp30': 'SAPT IND-DISP30 ENERGY',
'Exch-Ind-Disp30': 'SAPT EXCH-IND-DISP30 ENERGY',
'Disp20': 'SAPT DISP20 ENERGY',
'Exch-Disp20': 'SAPT EXCH-DISP20 ENERGY',
'Disp20(OS)': 'SAPT DISP20(OS) ENERGY',
'Exch-Disp20(OS)': 'SAPT EXCH-DISP20(OS) ENERGY',
'Disp20(SS)': 'SAPT DISP20(SS) ENERGY',
'Exch-Disp20(SS)': 'SAPT EXCH-DISP20(SS) ENERGY',
'Disp21': 'SAPT DISP21 ENERGY',
'Disp22(SDQ).1': 'SAPT DISP22(SDQ) ENERGY',
'Disp22(T).1': 'SAPT EST.DISP22(T) ENERGY', # ne'er used
'Est.Disp22(T)': 'SAPT EST.DISP22(T) ENERGY',
'Disp2(CCD)': 'SAPT DISP2(CCD) ENERGY',
'Disp22(S)(CCD)': 'SAPT DISP22(S)(CCD) ENERGY',
'Disp22(T)(CCD)': 'SAPT DISP22(T)(CCD) ENERGY', # ne'er used
'Est.Disp22(T)(CCD)': 'SAPT EST.DISP22(T)(CCD) ENERGY',
'Disp30': 'SAPT DISP30 ENERGY',
'Exch-Disp30': 'SAPT EXCH-DISP30 ENERGY',
'TotalHF': 'SAPT HF TOTAL ENERGY',
#'deltaHF,r(2)': None, # ne'er used
#'deltaHF,r(3)': None, # ne'er used
}
psivar2useme = dict((v, k) for k, v in useme2psivar.iteritems())
optclue2psivar = {
'full': ['CCSD CORRELATION ENERGY', 'CCSD TOTAL ENERGY',
'CCSD(T) TOTAL ENERGY', 'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT TOTAL ENERGY', 'CCSDT CORRELATION ENERGY',
'CCSDT(Q) TOTAL ENERGY', 'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'fno1e3': ['CCSD(T) FNO CORRELATION ENERGY', 'CCSD FNO CORRELATION ENERGY', 'MP3 FNO CORRELATION ENERGY', 'FNO CORRECTION ENERGY',
'CCSD CORRELATION ENERGY', 'CCSD TOTAL ENERGY',
'CCSD(T) TOTAL ENERGY', 'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT TOTAL ENERGY', 'CCSDT CORRELATION ENERGY',
'CCSDT(Q) TOTAL ENERGY', 'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'fno1e4': ['CCSD(T) FNO CORRELATION ENERGY', 'CCSD FNO CORRELATION ENERGY', 'MP3 FNO CORRELATION ENERGY', 'FNO CORRECTION ENERGY',
'CCSD CORRELATION ENERGY', 'CCSD TOTAL ENERGY',
'CCSD(T) TOTAL ENERGY', 'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT TOTAL ENERGY', 'CCSDT CORRELATION ENERGY',
'CCSDT(Q) TOTAL ENERGY', 'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'fno1e5': ['CCSD(T) FNO CORRELATION ENERGY', 'CCSD FNO CORRELATION ENERGY', 'MP3 FNO CORRELATION ENERGY', 'FNO CORRECTION ENERGY',
'CCSD CORRELATION ENERGY', 'CCSD TOTAL ENERGY',
'CCSD(T) TOTAL ENERGY', 'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT TOTAL ENERGY', 'CCSDT CORRELATION ENERGY',
'CCSDT(Q) TOTAL ENERGY', 'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'fno5e5': ['CCSD(T) FNO CORRELATION ENERGY', 'CCSD FNO CORRELATION ENERGY', 'MP3 FNO CORRELATION ENERGY', 'FNO CORRECTION ENERGY',
'CCSD CORRELATION ENERGY', 'CCSD TOTAL ENERGY',
'CCSD(T) TOTAL ENERGY', 'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT TOTAL ENERGY', 'CCSDT CORRELATION ENERGY',
'CCSDT(Q) TOTAL ENERGY', 'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'fno1e6': ['CCSD(T) FNO CORRELATION ENERGY', 'CCSD FNO CORRELATION ENERGY', 'MP3 FNO CORRELATION ENERGY', 'FNO CORRECTION ENERGY',
'CCSD CORRELATION ENERGY', 'CCSD TOTAL ENERGY',
'CCSD(T) TOTAL ENERGY', 'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT TOTAL ENERGY', 'CCSDT CORRELATION ENERGY',
'CCSDT(Q) TOTAL ENERGY', 'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'mrcc': ['CCSD CORRELATION ENERGY',
'CCSD(T) CORRELATION ENERGY', '(T) CORRECTION ENERGY',
'CCSDT CORRELATION ENERGY',
'CCSDT(Q) CORRELATION ENERGY', '(Q) CORRECTION ENERGY'],
'nfc': ['B2PLYP TOTAL ENERGY', 'DSD-PBEP86 TOTAL ENERGY', 'WB97X-2 TOTAL ENERGY', 'B2PLYP-D2 TOTAL ENERGY', 'B2PLYP-D3 TOTAL ENERGY'],
'dfhf': ['HF-CABS TOTAL ENERGY', 'MP2-F12 TOTAL ENERGY', 'SCS-MP2-F12 TOTAL ENERGY', 'SCS(N)-MP2-F12 TOTAL ENERGY',
'SCS(MI)-MP2-F12 TOTAL ENERGY', 'DW-MP2-F12 TOTAL ENERGY', 'MP2C-F12 TOTAL ENERGY',
'SCF TOTAL ENERGY', 'HF TOTAL ENERGY', 'MP2 TOTAL ENERGY', 'SCS-MP2 TOTAL ENERGY', 'SCS(N)-MP2 TOTAL ENERGY',
'SCS(MI)-MP2 TOTAL ENERGY', 'DW-MP2 TOTAL ENERGY', 'MP2C TOTAL ENERGY'],
'dfmp': ['MP2-F12 CORRELATION ENERGY', 'MP2-F12 TOTAL ENERGY', 'MP2-F12 SAME-SPIN CORRELATION ENERGY',
'SCS-MP2-F12 CORRELATION ENERGY', 'SCS-MP2-F12 TOTAL ENERGY',
'SCS(N)-MP2-F12 CORRELATION ENERGY', 'SCS(N)-MP2-F12 TOTAL ENERGY',
'SCS(MI)-MP2-F12 CORRELATION ENERGY', 'SCS(MI)-MP2-F12 TOTAL ENERGY',
'DW-MP2-F12 CORRELATION ENERGY', 'DW-MP2-F12 TOTAL ENERGY',
'MP2C-F12 CORRELATION ENERGY', 'MP2C-F12 TOTAL ENERGY',
'MP2 CORRELATION ENERGY', 'MP2 TOTAL ENERGY', 'MP2 SAME-SPIN CORRELATION ENERGY',
'SCS-MP2 CORRELATION ENERGY', 'SCS-MP2 TOTAL ENERGY',
'SCS(N)-MP2 CORRELATION ENERGY', 'SCS(N)-MP2 TOTAL ENERGY',
'SCS(MI)-MP2 CORRELATION ENERGY', 'SCS(MI)-MP2 TOTAL ENERGY',
'DW-MP2 CORRELATION ENERGY', 'DW-MP2 TOTAL ENERGY',
'MP2C CORRELATION ENERGY', 'MP2C TOTAL ENERGY',
'SAPT2+DMP2 TOTAL ENERGY', 'SAPT2+(CCD)DMP2 TOTAL ENERGY',
'SAPT2+(3)DMP2 TOTAL ENERGY', 'SAPT2+(3)(CCD)DMP2 TOTAL ENERGY',
'SAPT2+3DMP2 TOTAL ENERGY', 'SAPT2+3(CCD)DMP2 TOTAL ENERGY']
}
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