Subject: CCL:Charge Computation During Scan

From: "Zottola, Mark (Cont,ARL/CISD)" <MZottola*at*arl.army.mil>
Date: Fri, 13 Feb 2004 14:13:38 -0500

I am trying to do a relaxed PES scan in G03.  I would like to get atomic (CHELPG) charges for the optimized structures in the scan.  THe default for G03 is to simply optimize the perturbed structure and NOT calculate charges.

I can imagine a hammer and tongs method for getting the charges I want, but does anyone know of a seamless way of getting G03 to compute charges during a PES scan?

Thanks!

Mark