[Molpro-user] bug in DFT-SAPT?

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Wed Aug 20 11:27:24 BST 2008

Dear Glen,

possibly you are trying to run a calculation without using the
iterative CPKS solver and this won't work at the moment.
So you may either use 'icpks=1' in your input or update
your Molpro version to 2008.1 for which I have made a
patch so that everything works the way you described.
Sorry, but for some technical reasons I can no longer make
any patches for older Molpro versions. If you still
want it working in 2006.1 you can hack the according
if-constructs in sapt_driver.f90 which should be rather

The second problem you noticed I can't reproduce. In fact
the first order exchange contribution is always calculated,
no matter how sapt_level is set. Perhaps you can post
an example so that I can check.

Best wishes,

On Tuesday 19 August 2008 20:27, Glen Jenness wrote:
> 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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> Molpro-user at molpro.net
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Andreas Hesselmann
Institut für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de

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