[molpro-user] bug in SAPT?
grj3+ at pitt.edu
Mon Oct 13 02:58:26 BST 2008
I'm doing some DF-DFT-SAPT calculations with Molpro2008, and I've noticed
If you have nlexfac>0. it sets ICPKS=1, which is iterative induction,
which isn't what I want. I need it to do induction noninteratively. So I
set nlexfac=0. and run it. It sets ICPKS=0, but it doesn't do induction.
It just does Elst and Exch.
I thought the problem might be related to teh VWN factor so I set cfac=0.
and I still got teh same behavior.
I've attached the output with cfac=0. and nlesfac=0. as the output with
cfac removed isn't any different.
Department of Chemistry
University of Pittsburgh
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