I am finding difficulty in running SAPT0 program for a closed shell complex in Psi4 code. Can anyone please help? Thank you .
I am finding difficulty in running SAPT0 program for an open shell complex in Psi4 code. Can anyone please help? Thank you
topic says closed-shell and message says open-. Do any of the sapt1-8 test cases help (https://github.com/psi4/psi4/tree/master/tests/sapt1)? Admittedly the “complex open-shell” script in the docs needs updating after infrastructure changes.
I want help regarding open shell calculation.
Is there something specific about open-shell SAPT computations that’s giving you trouble? If you have a relevant input file or other information, that will help us to diagnose/combat any issues which may have cropped up.
If not, let me refer you to an advanced example from the Psi4 manual here and the simpler example immediately above that header, as they provide a good starting place.
I made this input file and its not running, showing an error. here is my
input file, kindly help.
#aSAPT0 + cc-pvdz
memory 6 GB
S -0.78011300 -0.70949000 -0.08755100
H -0.68971300 -0.94067100 1.22190200
C -1.45011500 0.95606800 0.02032500
H -1.42063500 1.35500000 -0.98661600
H -2.47200700 0.92066000 0.37942300
H -0.81227100 1.54783600 0.66306500
I’m not sure that the entire input file copied correctly, would you mind checking? Also, the offending error message at the end of the output file would be really helpful for figuring out what’s going on.
Just by looking at the piece of the input you provided, it seems that you’re indicating to Psi4 that your molecule is a neutral, closed-shell singlet (as indicated by the “
0 1” in your molecule block for charge
0 and spin multiplicity
1), so I’m not surprised that you are having trouble running an open shell computation on it. Also, since SAPT is a two-body theory, you’ll have to have more than one molecule in your geometry specification in order to use any flavor of SAPT. However, since the rest of your input seems to be missing, I’m not sure if this is actually an issue.