[molpro-user] Maximum iterations in CPHF/CPMCSCF

John Sears john.sears at chemistry.gatech.edu
Fri May 23 14:44:03 BST 2008

Molpro users
On several instances I have run across systems where the CPHF and/or CPMCSCF
are very near convergence but have not converged within the default maximum
number of iterations in Molpro. I don't believe there are any keywords to
control the maximum number of iterations in either the coupled-perturbed HF
or MCSCF computations. My question is if someone can point me to the
appropriate changes to make to the source code to increase these values.
(maximum iterations in CPHF and CPMCSCF). Thanks in advance for any help.

John S. Sears
Post-Doctoral Research Associate
Center for Computational Molecular Science and Technology
Center for Organic Photonics and Electronics
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: MS&E 4202 O
Phone: (678) 416-0362
Email: john.sears at chemistry.gatech.edu

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