[molpro-user] MS-CASPT2 geometry optimizations
harding at anl.gov
Fri Nov 19 22:59:03 GMT 2010
I have been doing some geometry optimizations using the multi-state
caspt2 method. It appears to me that unless I explicitly set
variable=energy(1) it will not optimize on the ground electronic state
but if I do set variable=energy(1) then it will not use analytic
gradients. Subsequent frequency calculations do appear to be using
analytic gradients and do appear to be using the ground electronic state
without the need to set variable=energy(1) again. This happens in both
the 2009 and 2010 versions.
Am I doing something wrong? Any advice would be appreciated.
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