Quesionts about fisapt0 input

Dear all,

I want to study the energy change due to the inclusion of an Cl atom. So I want to use FISAPT0 and cut a single Cl-C bond. But I am not sure how to prepare the FI-SAPT0 input. Below is my attempt, but it returns with errors.

memory 4000MB
molecule dimer {
0 2
  Mo  9.30903004512657      5.62519007494378      2.92750415845036
  C   9.49819581155604      7.10115012090801      4.19939824730913
  O   9.57943028441539      7.96498847343270      4.95876056944112
  C   6.97849302947309      5.51846569964651      2.92748894167096
  H   6.39297948467880      6.42259628162326      2.92747530430719
  C   7.41087140487175      4.79896245095573      1.77731550552336
  H   7.22297782449598      5.07206593885280      0.75201121770989
  C   8.10575672388627      3.64718068050667      2.21887045298996
  C   11.29146687582394      4.55774030695677      2.92749138794927
  C   11.27775935317315      5.24713079299344      4.15389795172563
  H   11.19152540596339      4.67093946041584      5.06454691283796
  H   11.84688161227268      6.16281108780105      4.23631381896929
  C   7.41085380396931      4.79898045708937      4.07767994526158
  H   7.22294556970315      5.07210054831788      5.10297710725481
  C   8.10574459039014      3.64719032027950      3.63615304692477
  C   11.27775000866479      5.24715125817587      1.70109573304285
  H   11.19151341668061      4.67097272338775      0.79043895734652
  H   11.84687065238682      6.16283384460451      1.61869060260992
  C   9.49817936349575      7.10115624255203      1.65561395698195
  O   9.57940810231626      7.96499829184437      0.89625566695096
  H   8.57081996771337      2.90527585776166      1.59107075186554
  H   8.57079715802495      2.90529371938865      4.26397050126866
--
0 2
  Cl  11.30283951091748      2.78715536756161      2.92747926160826
}
basis {
  assign Mo avdz-pp
  assign H jun-cc-pVDZ
  assign C jun-cc-pVDZ
  assign O jun-cc-pVDZ
  assign Cl jun-cc-pvDZ
}

energy('fisapt0')

Many thanks for your help.

I am using the Psi4. 1.3.2 release version.

Hi, that basis you mention for Mo isn’t in the library. You may be using a local basis, so I substituted the metal atom to skip to the bigger difficulty. You’re wanting a neutral singlet overall, but the molecule parser won’t tolerate unphysical charges/multiplicities. From the model in psi4/input.dat at master · psi4/psi4 · GitHub, I constructed and ran the input below. See if these are about what you want.

All this was run on master, so if v1.3.2 isn’t giving the same results, you may want to use the nightly build.

memory 4000MB
molecule dimer {
0 1
--
0 2
#  Mo  9.30903004512657      5.62519007494378      2.92750415845036
  Cr  9.30903004512657      5.62519007494378      2.92750415845036
  C   9.49819581155604      7.10115012090801      4.19939824730913
  O   9.57943028441539      7.96498847343270      4.95876056944112
  C   6.97849302947309      5.51846569964651      2.92748894167096
  H   6.39297948467880      6.42259628162326      2.92747530430719
  C   7.41087140487175      4.79896245095573      1.77731550552336
  H   7.22297782449598      5.07206593885280      0.75201121770989
  C   8.10575672388627      3.64718068050667      2.21887045298996
  C   11.29146687582394      4.55774030695677      2.92749138794927
  C   11.27775935317315      5.24713079299344      4.15389795172563
  H   11.19152540596339      4.67093946041584      5.06454691283796
  H   11.84688161227268      6.16281108780105      4.23631381896929
  C   7.41085380396931      4.79898045708937      4.07767994526158
  H   7.22294556970315      5.07210054831788      5.10297710725481
  C   8.10574459039014      3.64719032027950      3.63615304692477
  C   11.27775000866479      5.24715125817587      1.70109573304285
  H   11.19151341668061      4.67097272338775      0.79043895734652
  H   11.84687065238682      6.16283384460451      1.61869060260992
  C   9.49817936349575      7.10115624255203      1.65561395698195
  O   9.57940810231626      7.96499829184437      0.89625566695096
  H   8.57081996771337      2.90527585776166      1.59107075186554
  H   8.57079715802495      2.90529371938865      4.26397050126866
--
0 2
  Cl  11.30283951091748      2.78715536756161      2.92747926160826
}
basis {
#  assign Mo avdz-pp
  assign Cr def2-sv(p)
  assign H jun-cc-pVDZ
  assign C jun-cc-pVDZ
  assign O jun-cc-pVDZ
  assign Cl jun-cc-pvDZ
}

energy('fisapt0')

  ==> F-SAPT Electrostatics <==

  DFHelper Memory: AOs need 1.127 GiB; user supplied 3.353 GiB. Using in-core AOs.

  ==> DFHelper <==
    NBF:                             307
    NAux:                           1540
    Schwarz Cutoff:                1E-12
    Mask sparsity (%):                 3
    DFH Avail. Memory [GiB]:       3.353
    OpenMP threads:                    1
    Algorithm:                DIRECT_iaQ
    AO Core:                        True
    MO Core:                       False
    Hold Metric:                   False
    Metric Power:                 -0.500
    Fitting Condition:             1E-12
    Q Shell Max:                      13


    Elst10,r            =     0.182764439412 [Eh]

  ==> F-SAPT Exchange <==

    Exch10(S^2)         =     0.064789957127 [Eh]

    Scaling F-SAPT Exch10(S^2) by   1.014E+00 to match Exch10

  ==> F-SAPT Induction <==

    Ind20,u (A<-B)      =    -0.054030324246 [Eh]
    Ind20,u (B<-A)      =    -0.035481744049 [Eh]
    Ind20,u             =    -0.089512068294 [Eh]
    Exch-Ind20,u (A<-B) =     0.028729436789 [Eh]
    Exch-Ind20,u (B<-A) =     0.018681510985 [Eh]
    Exch-Ind20,u        =     0.047410947775 [Eh]

    Scaling for delta HF        =   1.164E+00
    Scaling for response (A<-B) =   9.123E-01
    Scaling for response (B<-A) =   1.029E+00
    Scaling for total (A<-B)    =   1.061E+00
    Scaling for total (B<-A)    =   1.197E+00

  ==> F-SAPT Dispersion <==

  DFHelper Memory: AOs need 0.790 GiB; user supplied 3.349 GiB. Using in-core AOs.

  ==> DFHelper <==
    NBF:                             307
    NAux:                           1085
    Schwarz Cutoff:                1E-12
    Mask sparsity (%):                 3
    DFH Avail. Memory [GiB]:       3.349
    OpenMP threads:                    1
    Algorithm:                DIRECT_iaQ
    AO Core:                        True
    MO Core:                       False
    Hold Metric:                   False
    Metric Power:                 -0.500
    Fitting Condition:             1E-12
    Q Shell Max:                       9


    450000000 doubles - 1205463 overhead leaves 448794537 for dispersion
    Processing a single (r,s) pair requires 269080 doubles
    252 values of r processed in 1 blocks of 252
    298 values of s processed in 1 blocks of 298

    Disp20              =    -0.020138982219 [Eh]
    Exch-Disp20         =     0.003103373226 [Eh]

  ==> F-SAPT Output <==

    F-SAPT Data Filepath = fsapt/

  ==> Results <==


    SAPT Results  
  --------------------------------------------------------------------------------------------------------
    Electrostatics                182.76443849 [mEh]     114.68641662 [kcal/mol]     479.84796715 [kJ/mol]
      Elst10,r                    182.76443849 [mEh]     114.68641662 [kcal/mol]     479.84796715 [kJ/mol]

    Exchange                       65.67760061 [mEh]      41.21331660 [kcal/mol]     172.43651665 [kJ/mol]
      Exch10                       65.67760061 [mEh]      41.21331660 [kcal/mol]     172.43651665 [kJ/mol]
      Exch10(S^2)                  64.78995713 [mEh]      40.65631190 [kcal/mol]     170.10600900 [kJ/mol]

    Induction                     -46.96489295 [mEh]     -29.47091526 [kcal/mol]    -123.30630946 [kJ/mol]
      Ind20,r                     -98.26325356 [mEh]     -61.66112253 [kcal/mol]    -257.99013667 [kJ/mol]
      Exch-Ind20,r                 57.89835951 [mEh]      36.33176911 [kcal/mol]     152.01212195 [kJ/mol]
      delta HF,r (2)               -6.59999891 [mEh]      -4.14156184 [kcal/mol]     -17.32829474 [kJ/mol]
      Induction (A<-B)            -26.85555432 [mEh]     -16.85211476 [kcal/mol]     -70.50924816 [kJ/mol]
      Induction (B<-A)            -20.10933863 [mEh]     -12.61880050 [kcal/mol]     -52.79706130 [kJ/mol]

    Dispersion                    -17.03560899 [mEh]     -10.69000603 [kcal/mol]     -44.72698525 [kJ/mol]
      Disp20                      -20.13898222 [mEh]     -12.63740213 [kcal/mol]     -52.87489053 [kJ/mol]
      Exch-Disp20                   3.10337323 [mEh]       1.94739610 [kcal/mol]       8.14790528 [kJ/mol]

  Total HF                        201.47714615 [mEh]     126.42881796 [kcal/mol]     528.97817435 [kJ/mol]
  Total SAPT0                     184.44153716 [mEh]     115.73881193 [kcal/mol]     484.25118910 [kJ/mol]

  --------------------------------------------------------------------------------------------------------
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Thanks! I truly appreciate your help in resolving this problem.