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 W�ll
------------------------------- Prof. Dr. Christof W�ll Physikalische Chemie I, Ruhr-Universitaet Bochum, 44780 Bochum
Tel : ++49(0)234-322-5529 E-Mail: [EMAIL PROTECTED]
Fax : ++49(0)234-3214-182 WWW: http://www.pc.ruhr-uni-bochum.de
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