[molpro-user] No convergence of CPHF
gtg390f at mail.gatech.edu
Mon Jun 27 16:33:55 BST 2005
I am having a problem converging the CPHF for a large system. I could not
find anything in the manual relating to keywords for the CPHF module. Is
there any way to increase the maximum number of iterations for the CPHF?
Any help will be greatly appreciated.
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
email: john.sears at chemistry.gatech.edu
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