[molpro-user] NSTATI

[Hans-Joachim Werner]

no, these are different things. nstati allows to include more states in the internal CI, which sometimes helps to converge to the correct state, but does otherwise not affect the final results.

Refstate defines the root numbers to be computed (see manual)

Best regards
Joachim
---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail: werner at theochem.uni-stuttgart.de




> Am 27.06.2017 um 15:46 schrieb Hoffman, Gerald <GHOFFMAN at edinboro.edu>:
> 
> Is NSTATI now obsolete, in favor of REFSTATE?
> 
> Gerry Hoffman
> 
> Gerald J. Hoffman, Ph. D.
> 
> Associate Professor of Chemistry
> 
> Edinboro University of Pennsylvania
> 
> 230 Scotland Road
> 
> Edinboro, PA 16444
> 
>  
> 814-732-2813
> 
>  
> ghoffman at edinboro.edu
> 
>  
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