Dear cclers,
I'am doing simple CAS(2,2) calculations using G94. However it does not return
orbital energies. But I badly need them.
How can I print out orbital energies?
Suppose that I want to calculate an excited state by using CAS(2,2,NRoot=3).
Is that correct that the molecular orbitals returned are optimized for this
excited state, and not for the ground state?
If I look at the occupancy of the orbitals of the main configuration of this
excited state, I see that those orbitals are unoccupied. But they are supposed
to be occupied in that excited state. Why is that?
Thank you for your help.
--
Nguyen Nam Anh Quebec, Canada
E-mail: anh { *at * } chm.ulaval.ca
WWW: http://promethium.chm.ulaval.ca/~anh/