[molpro-user] excited state optimization in casscf

[Hoffman, Gerald]

I am attempting to optimize the geometry of the first 1B3u state of pyridine using casscf.  After performing hf on the initial geometry, the specifics for the multi step (excluding active space information) are:

wf,42,2,0;state,3;

CPMCSCF,GRAD,STATE=1.2


{rs2;noexc;wf,42,2,0}


{optg;}

multi runs successfully, but rs2 returns the error:


ILLEGAL STATE  1.1 SPECIFIED ON CPMCSCF CARD


 GLOBAL ERROR fehler on processor   0

This seems to contradict what I put on the CPMSCF card (STATE=1.2).

What am I doing wrong?

Thanks.

Gerry


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<mailto:ghoffman at edinboro.edu>


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