[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