CASPT2 Optimization??

mec34 at mec34 at
Wed Nov 14 15:34:16 GMT 2001

  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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