[molpro-user] CPHF Convergence

John Sears gtg390f at mail.gatech.edu
Wed Sep 7 15:46:21 BST 2005

Dear users,
I am having a problem in trying to compute mp2 natural orbitals for a large
system.  Although the CPHF appears to be converging, it does not converge to
the 1.0D-6 threshold in the maximum number of iterations.  It is converged
to 1.0D-5 when the CPHF terminates.  Is there any way to
1) increase the maximum number of CPHF iterations
2) decrease the convergence threshold for CPHF to 1.0D-5
3) or compute unrelaxed mp2 densities/natural orbitals

Any help with this would be greatly appreciated.
Best wishes
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

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