[molpro-user] excited state optimization

Sat Aug 25 10:20:22 BST 2012

You need to store the energy in a variable, e.g.

multi;wf,sym=1;state,2
mrci;state,2
e2=energy(2)
optg,variable=e2

Note that there are no analytical gradients for mrci, and therefore 
gradients are computed by finite differences of energies. This can 
take long in larger molecules!

Joachim Werner

Am 25.08.2012 um 03:36 schrieb Hoffman, Gerald:

> How do I optimize the second electronic state of a particular symmetry, with two reference states, in an mrci calculation?  The manual does not seem to be clear on this.
> 
> Gerry Hoffman
> 
> Gerald J. Hoffman
> 
> Assistant Professor of Chemistry
> 
> Edinboro University of Pennsylvania
> 
> 230 Scotland Road
> 
> Edinboro, PA 16444
> 
>  
> 814-732-2813
> 
>  
> ghoffman at edinboro.edu
> 
>  
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