From owner-chemistry@ccl.net Fri Sep  4 09:05:01 2009
From: "Abhinav Kumar abhinavmarshal-x-gmail.com" <owner-chemistry(~)server.ccl.net>
To: CCL
Subject: CCL:G: Weak interaction energy calculations
Message-Id: <-40164-090904051457-12845-pi+kybF2yvAt3t2xXt8MVA(~)server.ccl.net>
X-Original-From: "Abhinav  Kumar" <abhinavmarshal{}gmail.com>
Date: Fri, 4 Sep 2009 05:14:51 -0400


Sent to CCL by: "Abhinav  Kumar" [abhinavmarshal_+_gmail.com]
I want to calculate energies for Hg..S and Hg..N interactions in my molecules using G03W package. For this I used the term counterpoise=2 for assining two molecules in the XYZ coordinate and optimizing geometry. But I want to freeze some atoms (especially Hg, N and S) and leaving rest of the atoms in variable phase. I don't how to do this?

Abhinav Kumar
abhinavmarshal(0)gmail.com
Department of Chemistry
Faculty of Science
Lucknow University
Lucknow 226 007
India