[molpro-user] SAPT-DFT calculation issue

Andreas Hesselmann andreas.hesselmann at chemie.uni-erlangen.de
Thu Aug 30 16:44:59 BST 2012

Dear Pooyan,

if you use 
in the input file the atoms in the geometry section
also need those indices appended. You can
alternatively use


Am Wed, 29 Aug 2012 18:38:01 +0000
schrieb "Pooyan J. Harbehband" <pjh2q at mtmail.mtsu.edu>:

> Hello,
> I'm trying to run a DFT SAPT calculation on a NACA antioxidant
> molecule with a lone Pb+2 atom. I ran several of the sample DFT-SAPT
> calculation with good results that i confirmed with Gaussian; however
> when running the same calculations with the NACA with the lone Pb+2
> i'm getting several infinity values and the total energy is off as
> well.
> I have the molpro and gaussian output file attached. Any help would
> be much appreciated.
> Thank You
> Pooyan Julian Harbehband
> President and Founder of Global Brigades MTSU
> Middle Tennessee State University
> Department of Chemistry
> MTSU Box 68
> Middle Tennessee State University
> Murfreesboro, TN 37132 USA
> Tel: +1.615.898.2300
> Fax: +1.615.898.5182
> Cell: +1.615.947.4985
> Email: pjh2q at mtmail.mtsu.edu<mailto:ayman.elhosseiny at siemens.com>

Andreas Hesselmann
Lehrstuhl 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

More information about the Molpro-user mailing list