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]
--------------------------------------------------------------------------------------------------------
