[molpro-user] MS-CASPT2 geometry optimizations

[Hans-Joachim Werner]

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
Joachim


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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