From owner-chemistry(+ at +)ccl.net Fri Feb 13 08:12:00 2009
From: "Radoslaw Kaminski rkaminski.rk!A!gmail.com" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: AIM2000 and integration of atomic basins
Message-Id: <-38606-090213080655-21318-YdLAKeclsz81pc6UEe4i3A(a)server.ccl.net>
X-Original-From: "Radoslaw  Kaminski" <rkaminski.rk**gmail.com>
Date: Fri, 13 Feb 2009 08:06:50 -0500


Sent to CCL by: "Radoslaw  Kaminski" [rkaminski.rk]-[gmail.com]
Hello Everyone,

I have calculated the electronic structure of some organic molecules having oxygen or sulphur, the total number of non-hydrogen atoms is about 20-25, with B3LYP/6-311++G**. After obtaining the WFN file and doing the integration (in AIM2000 program) of all atoms the sum of AIM charges is about 1.3 e... Is it OK or not? I think that is quite big value. All atoms were integrated well (the integrated Laplacian was good).

Can somebody comment on it or help me with improving the method? It is connected with the stability of wave function?

All the best

Radek Kaminski