A very basic question, that I didn’t manage to find a working solution for:
How do I save the orbitals after a calculation, and use them for an SCF restart? Searching the forum, I find mentions of a “180” file, the “-m” option to psi4 etc., but I have not figured it out yet…
I would need this specifically for two cases:
Restart from the last orbitals, if maxiter was reached before convergence. Then I could switch to, say, SOSCF after a hundred standard iterations if convergence stagnates.
Use converged orbitals as input for a SAPT calculation.
A step by step example would be most appreciated! I am using PSI4 version 1.3.