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Re^3: WF identification after MCSCF calculations

Andrey
andrei_ipatov@mail.ru


Dear Thomas and Alex, thanks a lot for the reply.


>2. Initially, it is better start with RHF orbitals of closed-shell
>axially-symmetric ion or neutral molecule. This will give you
>starting orbitals of proper symmetry. E.g., RHF orbitals of singlet
>N2 in ground state are symmetric while RHF orbitals of singlet O2 are not!

Dear Alex. My problem is that in the case of O2 the ground state is triplet. That was the reason why I have started with ROHF orbitals. But probably it was my mistake, and the choise that you suggest is
better.
>For O2, you would need RHF orbitals of O22+ system.



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