[molpro-user] bug in SAPT?

Glen Jenness grj3+ at pitt.edu
Mon Oct 13 02:58:26 BST 2008

Dear Users,
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.

Glen Jenness

Jordan Group
Department of Chemistry
University of Pittsburgh
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