[molpro-user] Minimize function

[Joseph Lane]

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


Jo

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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