[molpro-user] Coupled-perturbed MCSCF optimization
GHOFFMAN at edinboro.edu
Wed Jun 22 00:15:20 CEST 2016
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:
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?
Gerald J. Hoffman, Ph. D.
Associate Professor of Chemistry
Edinboro University of Pennsylvania
230 Scotland Road
Edinboro, PA 16444
ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>
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