Hello, does Psi4 have a way for restarting the calculation in a specific point when is was killed, exactly like what Gaussian does with .chk file? I saw a line where we use “save_jkfit” for that, if it’s my function, how does it work?
Thank you
Mouamar
I’d need to check. What kind of calculation is “the calculation”?
My calculation is a single point ccsd(T), the problem is that it gets killed in specific point in the post hartree-Fock, I’m trying to solve the problem of not being killed again, but now I want to restart calculation from that point.
Thank you again.
Probably not. You can try using the restart keyword, but if that doesn’t work, there isn’t a way to do it.
Just to be clear, what module are you using? Posting the output file would help.