symmetry problem

[Antara Dutta]

Hello,

i'm doing SA-CASSCF calc. for the system having several doublet states in different disso. limit. In each disso. level of energy I'm getting the same number of states what I  should  get but the symmetry of that states are not correct. Suppose, in one of the disso. level I should get doub_sigma- but I'm getting doub_delta. In another higher disso. limit I'm having doub_sigma- whereas I should get doub_delta there. Is there any way to get correct electronic states in proper disso. level?

thank You
Anatar
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20030410/673e137d/attachment.html>