State-Average CASSCF

[arturo.sauza]

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.

[jherbert]

CAS-SCF: state-averaged and state selection

Hello Q-Chem community, I am performing CAS-SCF calculations and I have two main questions that are not explained in the Q-Chem tutorial: List item By indicating multiple roots, a state-averaged CAS-SCF calculation performed? If so, can the root weights be manually adjusted? List item With “CAS_N_ORB” command the number of active space orbitals is specified, but how can the orbitals in the active space be selected manually? If this is not possible, how does the program the selection? T…

[shannon.houck]

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,
Shannon