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')
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')