Molcas Forum

matlic

Member

Registered: 2023-06-22

Posts: 5

Restarting CASSCF from converged state

Hello everyone,
I am pretty new to Molcas so forgive me for such question but I am enountering some issues while running CASSCF calculations.
That is, since the machine I am working on has a preset job timeout of 24 hrs, when the software reaches convergence for the molecular fragment I am working on, it has no time left for printing the remaining output. How can I restart the CASSCF routine without the software redoing convergence calculations?

Thanks in advance to anyone!

jxzou

Member

Registered: 2020-09-11

Posts: 14

Re: Restarting CASSCF from converged state

After CASSCF is accomplished, there is a file named xxx.RasOrb. If you have this file, you can read converged CASSCF orbitals from it, and perform a CASCI calculation. Related keywords in the input file are

&RASSCF
... (keywords you used previously)
CIonly
FILEORB= xxx.RasOrb

There is no need to perform CASSCF since converged MOs are already stored. But a CASCI calculation is still needed to (re-)calculate CI coefficients and perform various analysis. Note that you still need to specify the active orbitals and active electrons.

Last edited by jxzou (2025-08-01 07:49:04)

matlic

Member

Registered: 2023-06-22

Posts: 5

Re: Restarting CASSCF from converged state

Thank you very much for the tip!