From owner-chemistry@ccl.net Fri Mar  9 12:42:00 2007
From: "Adrian Villegas adriano::eps.mcgill.ca" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL: Bond Type (character of atom-atom interaction) from Hartree-Fock calc.
Message-Id: <-33772-070309124036-27079-NHcid933ixUI3bG/c5mWig.:.server.ccl.net>
X-Original-From: "Adrian  Villegas" <adriano!^!eps.mcgill.ca>
Date: Fri, 9 Mar 2007 12:40:32 -0500


Sent to CCL by: "Adrian  Villegas" [adriano : eps.mcgill.ca]
Hi,
I am a bit confused as to how to obtain information on the character of the interaction (bond type) between a specific atom-atom pair from the energies and MO coefficients obtained from a converged geometry optimization (Hartree-Fock 6-31G**). 

In other words, what I want is to obtain an additional criterion to determine whether a particular atom-atom interaction has a covalent, ionic or hydrogen-bond character. 

Any piece of information would be greatly appreciated


AV