Posted by Evgeniy on December 02, 2015 at 17:49:43:
Dear Developers of Molcas,
May I wonder if analytical gradients for CASPT2 might be available in the next release of Molcas?
Best regards,Evgeniy
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if B is 1s22s22p1, what is Li?
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Comments: : Dear Developers of Molcas, : May I wonder if analytical gradients for CASPT2 might be available in the next release of Molcas? : Best regards, : Evgeniy