Re: frequency calculation using CASPT2 ???

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Posted by Roland Lindh on February 08, 2007 at 10:19:57:

In Reply to: frequency calculation using CASPT2 ??? posted by Joonghan Kim on February 08, 2007 at 03:05:09:

Hi,
it is not possible to compute analytic CASPT2 frequencies in MOLCAS. However, using the Slapaf module in a geometry-optimization-like procedure you can do it numerically.

Take care,

-roland



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