[molpro-user] Minimize function

Joseph Lane jlane at waikato.ac.nz
Tue May 31 01:39:35 BST 2011

I'm having some difficulty using the minimize function to optimize
structures with a custom complete basis set extrapolation scheme. For
about half of the calculations I have run there are no problems and I
get sensible results. However for the remainder, the calculation
aborts after 5-10 iterations complaining that the minimization
procedure has stalled. I have tried both the bfgs and simplex
algorithms without success. Does anyone have any other suggestions to
improve convergence? Or are there any alternative external
optimization/minimization programs that work with Molpro?

As always, any help would be greatly appreciated.

Kind regards



Dr Joseph Lane

Lecturer in Physical and Theoretical Chemistry

Department of Chemistry

University of Waikato

Private Bag 3105

Hamilton 3240

New Zealand

Ph: +64-7-838-4466 ext 8549

Fax: +64-7-838-4219

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