[molpro-user] SAPT-DFT calculation issue

Pooyan J. Harbehband pjh2q at mtmail.mtsu.edu
Wed Aug 29 19:38:01 BST 2012


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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