RHF Oribtals Order bug?

[Shai Ronen]

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
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