[molpro-user] MS-CASPT2 geometry optimizations
werner at theochem.uni-stuttgart.de
Sat Nov 20 12:46:07 GMT 2010
did you use the ROOT option on the MIXSTATES directive in caspt2 (or options MIX and ROOT on the rs2 command line)?
An example is shown in examples/h2o_mscaspt2_opt.com.
If this does now help please send your input.
Am 19.11.2010 um 23:59 schrieb harding:
> 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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