[molpro-user] CPHF Convergence

[John Sears]

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
-- 
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