RHF Oribtals Order bug?

Shai Ronen sronen at post.tau.ac.il
Tue Sep 30 00:23:07 BST 2003


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

Shai Ronen
School of Chemistry
Tel Aviv University
Tel Aviv 69978
Phone: 972-3-6405910
Fax: 972-3-6405911
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