[molpro-user] MS-CASPT2 geometry optimizations

Hans-Joachim Werner werner at theochem.uni-stuttgart.de
Sat Nov 20 12:46:07 GMT 2010

Dear Larry, 
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.
Best wishes

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.
>   Larry
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