[molpro-user] icpks convergence problem
grj3+ at pitt.edu
Fri Apr 20 16:17:17 BST 2007
I'm currently running the SAPT module on a 19 fused benzene ring-water
Everything goes fine until the SAPT part where the response for monomer A
(my fused benzene ring system) is being calculated.
It'll go for 49 iterations and then won't converge:
No convergence reached in 'cpks'!
This is for calculating delta(hf).
Is there a way to change the convergence criteria on the cpks response
Department of Chemistry
University of Pittsburgh
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