[molpro-user] excited state optimization

[Kirk Peterson]

Gerry,

try:

eci2=energy(2)
optg,variable=eci2


-Kirk


On Aug 24, 2012, at 6:36 PM, "Hoffman, Gerald" <GHOFFMAN at edinboro.edu> wrote:

> 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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