Re: Question on CASPT2 gradients


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Posted by Ignacio Fdez. Galván on December 05, 2015 at 17:40:12:

In Reply to: Question on CASPT2 gradients posted by Evgeniy on December 02, 2015 at 17:49:43:

Don't count on it. (This isn't a "no, never", but don't get your hopes high.)

But you may expect other gradient improvements, check the upcoming Molcas 8 paper in JCC.


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if B is 1s22s22p1, what is Li?

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