[molpro-user] Problems with Coupled-perturbed Hartree-Fock

[Christof Woell]

Problems with Coupled-perturbed Hartree-Fock

When calculating analytical gradients with RHF/MP2, I get an error message:

No convergence of CPHF after   5 macroiterations and   45 
microiterations.   Accuracy: 7.3827D-06

The corresponding RHF and MP2-calculation converge without problems.

Can anybody provide a tip? Should I increase the threshold? How? Or the 
number of Macroiterations? How?

Any advice will be appreciated.

Christof Wöll


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Prof. Dr. Christof Wöll
Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum

Tel  : ++49(0)234-322-5529  E-Mail: woell at pc.ruhr-uni-bochum.de
Fax  : ++49(0)234-3214-182  WWW:    http://www.pc.ruhr-uni-bochum.de
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