dutta at euch4e.chem.emory.edu
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?
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