[Molpro-user] bug in DFT-SAPT?

Glen Jenness grj3+ at pitt.edu
Tue Aug 19 19:27:05 BST 2008

Dear Molpro users,
I'm doing some DFT-SAPT caculations on a rather large system (about 79
atoms).  Right now we're only interested in looking at Elst, Exch and the
Induction terms (as we know that dispersion is going to be to costly in
terms of computer power).

In the SAPT routine (according to the manual) if I want Elst and Exch, I
set sapt_level=1.  However when I do this, it only does Elst.  To get
Exch, I have to use sapt_level=2 (which the manual says is for the
induction terms), but it doesn't print any Induction terms.

Now sapt_level=3 seems to work the way it's supposed to-however it does
the dispersion calculations BEFORE it does induction-which doesn't help
matters as I know that our current resources can't do dispersion for this
system (as I said it's large).

I'm currently using Molpro2006.1 with patch level 121.  Is there a recent
patch that corrects this issue?

Glen Jenness

Jordan Group
Department of Chemistry
University of Pittsburgh

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