From owner-chemistry@ccl.net Thu Jan 31 07:37:00 2013
From: "sonam bhatia sonamalerts^^^gmail.com" <owner-chemistry.:.server.ccl.net>
To: CCL
Subject: CCL: ADF-Bond energy analysis query
Message-Id: <-48160-130131072332-19239-7q4kQbJAoDVmMy33BG3Rng.:.server.ccl.net>
X-Original-From: "sonam  bhatia" <sonamalerts]-[gmail.com>
Date: Thu, 31 Jan 2013 07:23:32 -0500


Sent to CCL by: "sonam  bhatia" [sonamalerts|,|gmail.com]
Dear all,

I am interested in performing Bond energy analysis by use of ADF. I got
 windows version installed in our lab but I am the only one in our
group using this software. As we purchased it recently and I am new to it
so learning its basics. I am not quite confident in performing bond energy
analysis by it. As I have performed Geometry optimization of Ph3=C=Ph3
system and in .out file in bond energy decomposition section:
E pauli repulsion
E steric interaction
E orbital interaction

above mentioned values comes.
I suppose interpretation of these values give us bond energy analysis.
Whether I am right?
1) But if suppose i have to do this analysis for particular no. of bonds
like in Ph3=C=Ph3 system for P=C only so how I will specify this?
2) Moreover have you used *occupation* keyword in adf which is used to
specify particular electronic state to individual atom.
3) if suppose for above system I have to give  s2, p-sigma2, p-pie0
(perpendicular), p-pie0 (parallel) electronic configuration to carbon atom,
then how with the help of occupation keyword I can assign this electronic
configuration.
4) While performing bonding analysis is it mandatory to give ETS-NOCV
calculations?

Please help me in this regard.