CASPT2 Optimization??
mec34 at cornell.edu
mec34 at cornell.edu
Wed Nov 14 15:34:16 GMT 2001
Hello,
Is it possible to do a CASPT2 geometry optimization
with the molpro program? A colleague of mine
recommended this program for such a task. To the best
of my knowledge (via a cursory search of the online
manual), the program can do a geometry optimization and
it can do a CASPT2 calculation. The manual does not
say that it can't do a CASPT2 geometry optimization,
but it doesn;t say that it can either. I have not seen
such calculations in the literature, hence my
question. Thank you for your time, Matt
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