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Hello,
In a calculation of RHF for a doublet open shell
system, I noted some orbitals were not ordered correctly by the orbital
energy. Is this a bug (if yes I can supply the code)?
In a subsequent MCSCF I declare
closed,14,9,4,2 and the RHF orbitals 13.1,14.1 have this
problem (they are higher in energy then 15.1-17.1 !). Can this
cause a problem?
I also noted sometimes (in other cases, other
systems) their is energy ordering problem in the MCSCF natural
orbitals.
Many Thanks,
Shai Ronen
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Shai Ronen
School of Chemistry Tel Aviv University Tel Aviv 69978 Israel Phone: 972-3-6405910 Fax: 972-3-6405911 |
