Is it possible to restart SAPT0 calculations ?
Possibly after the three SCFs but before the SAPT module, a SAPT0 job could be restarted. Within the SAPT, there’s only one lengthy-to-compute quantity for SAPT0, I think, so restart capabilities aren’t pressing, though that may be nice for higher order SAPT.
I finished the three scf (dimer, monomer A, and monomer B) calculations and tried to restart sapt as below
energy(‘sapt0’,restart_file=[‘file1’,‘file2’])
But the program again started from the first iteration. I think restart option is not implemented in psi4 for sapt module.
Correct, there’s no ready implementation of restart after SCF implemented right now for sapt. I had meant that that was a potential restart point.
Our information passing is undergoing an overhaul at the moment, so any restart_file= description I gave you wouldn’t be valid for long. And the new style isn’t ready for restart description. So for now, I’d just re-run in entirety.