Question - numerical gradient and AFRE


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Posted by Jose Luis Pascual on December 02, 2009 at 11:13:18:

I'm trying to make a geometry optimization at the CASPT2 level using the AFRE keyword to freeze some orbitals and not to correlate these electrons.

In the numerical_gradient part, it seems (from the output) that this AFRE is not being used.

Can I used AFRE in CASPT2 geometry optimizations??

Thanks a lot



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