[molpro-user] Coupled-perturbed MCSCF optimization

[Hoffman, Gerald]

Hi,

I'm attempting an optimization on a singlet diradical by averaging four states within MULTI.  However, I'm getting an error that I don't know how to address.  My multi command group and optimization are:


{multi;

occ,22;closed,19;

wf,42,1,0;state,4;

save,grad=-1;}


{optg;}


The error statement occurs in the optimization step.  Here is the output:


PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J. Werner



 BFGS update of hessian


 *** Long output written to logfile /home/ghoffman/walkingN/bicyclo/molpro/bicycMCSCF4opt.log ***



 Geometry optimization using default procedure for command MULTI


 Geometry written to block  1 of record 700


 RECORD SPECIFICATION MISSING ON MCSCF CARD


 GLOBAL ERROR fehler on processor   0


What kind of record must be specified in MULTI?

Thank you.

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<mailto:ghoffman at edinboro.edu>


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