Posted by Björn Roos on October 20, 2006 at 17:04:48:
In Reply to: RASSCF OUTOrbitals posted by Pawel Wielgus on September 25, 2006 at 16:23:25:
Dear Pawel,
Remember that the CASSCF program is not an unrestricted program. Inactive orbitals are doubly occupied. But if you look at your natural orbital occupation numbers you will find a couple of orbitals that are singly occupied. These are the triplet orbitals. If you also look at the output for the CI coefficients you will see a structure like: 22uu200. The uu means that those two active orbitals are singly occupied with spin up (u). Find the dominant such configuration and you know what you wave function looks like. You have full control of everything you want to know
Best Regards
Björn Roos