symmetry problem

Antara Dutta dutta at
Thu Apr 10 20:36:22 BST 2003


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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the Molpro-user mailing list