State-Average CASSCF

Hello Q-Chem community.

I am learning to perform CASSCF calculations, but I don’t totally understand the CAS_N_ROOTS.
By indicating more than 1 root, is it performing a state-averaged CASSCF calculation?

If that’s the case, how can I modify the relative weight for each root?

Thanks in advance for your help.

1 Like

Dear Arturo,

Sorry for the late response! As far as I’m aware, we don’t have SA-CASSCF implemented yet. As I mentioned in the other post, we’ll be happy to add this as a requested feature in our internal tracking system.

Please let us know if you have any other questions!

Best regards,