Posted by Takao Kobayashi on February 02, 2006 at 08:38:32:
Dear Molcas developers and users,
Is it possible to calculate a Multi-State-CASPT2 numerical gradient of a lower state? If possible, how can the calculation be performed?
Takao Kobayashi
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if B is 1s22s22p1, what is Li?
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Comments: : Dear Molcas developers and users, : Is it possible to calculate a Multi-State-CASPT2 numerical gradient of a lower state? If possible, how can the calculation be performed? : Takao Kobayashi