From owner-chemistry@ccl.net Tue Feb  1 09:54:00 2011
From: "Lukman Olawale Olasunkanm waleolasunkanmi:gmail.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: dissenting results
Message-Id: <-43818-110201084253-27580-Hp6hDAVydeF86+p5+KCpxw : server.ccl.net>
X-Original-From: "Lukman Olawale Olasunkanm" <waleolasunkanmi=-=gmail.com>
Date: Tue, 1 Feb 2011 08:42:52 -0500


Sent to CCL by: "Lukman Olawale Olasunkanm" [waleolasunkanmi#,#gmail.com]
Hello everyone,
I usually run my MOPAC job twice: first for ordinary optimization from which I normally get the GNORM value ( and H.O.F., dipole moments, HOMO-LUMO, COSMOS Area and volume etc.), and second for the thermo values (with the specified value of the GNORM using the LET keyword). I discovered that the values got for the common parameters like H.O.F, dipole moments etc. in both cases differ.
What can you advise me to do please?
Thank you