I have been trying to use PSI4 to get some CASSCF results. As far as I experienced, the default value of maxiter in CASSCF is 30. I often experience CASSCF fails to converge within 30 iterations. So I tried to give it more than 30, but it does not really change the value from 30.
I tried the following two things:
set mcscf maxiter 100
These both didn’t work really. Could anyone help me change the maxiter for CASSCF?
I think you want “MCSCF_MAXITER”, e.g.
Oh thanks! It worked.
I have a little follow-up question about CASSCF, and I would appreciate if you could help me once more.
I am running PES calcs with CASSCF, and I want to use a previous CAS wavefunction (converged at say distance R) as a starting wavefunction in the current CAS calculation (for a distance R + dR). And thus I would also like to skip a RHF reference calculation as well. For this, I tried use
but it did not work in the way I described above. Could you help me doing this? Sadly, I could not find details about CAS in the manual . Thanks a lot!
Hmm, good question. We are currently doing a major rewrite of the MCSCF/CASSCF code. I’ll try to remember to get the new code to handle restarts like this. Will hopefully be available in January or so.