[molpro-user] SAPT-DFT calculation issue

[Andreas Hesselmann]

Dear Pooyan,

if you use 
dummy,S1,O1,O2,N1,C1,C2,C3,C4,C5,H1,H2,H3,H4,H5,H6,H7,H8,O3,H9
in the input file the atoms in the geometry section
also need those indices appended. You can
alternatively use
dummy,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19

Wishes,
Andreas




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>



-- 
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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
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