[molpro-user] Too many active orbitals
John S. Sears
gtg390f at mail.gatech.edu
Thu May 6 16:32:09 BST 2004
I'm trying to run some large MCSCF/MRCI calculations and I am getting the
following error inside multi. Is there a key word that I need to change
to set the maximum number of active orbitals? Thanks in advance for your
help.
Best wishes
John
Here's the error
Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02
(step length)
? Error
? Too many active orbitals
? The problem occurs in muinpw
ERROR EXIT
CURRENT STACK: MAIN
John Steven Sears
Center for Computational Molecular Science and Technology
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: Boggs 3-19
Phone: 404-385-1310
Email: john.sears at chemistry.gatech.edu
More information about the Molpro-user
mailing list