Molcas Forum

Michael

Member

Registered: 2024-09-26

Posts: 1

Extracting full CI wavefunction from RASSCF

Hello,

I need to extract the wavefunction of some excited states at RASSCF level to then compute manually overlaps and couplings between them.

I need for this the wavefunctions in their full CI expansion. I noticed that from the h5 file i can get the CI vector for each state, the AOs and the MOs, but not combined together to give the CSFs and the resulting wavefunction.
I was wondering if there is a way to get already the wavefunction in a form that can then be manipulated later on using python.

Thank you for the answer