From owner-chemistry@ccl.net Wed Jul  6 06:49:00 2011
From: "Eliac Brown Eliacbrown _ yahoo.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: Scan - BSSE
Message-Id: <-45029-110706064738-14308-6iwh+f173ZkDPSgDAFHvvQ##server.ccl.net>
X-Original-From: "Eliac  Brown" <Eliacbrown,yahoo.com>
Date: Wed, 6 Jul 2011 06:47:36 -0400


Sent to CCL by: "Eliac  Brown" [Eliacbrown[]yahoo.com]
Dear All
I am running an optimization job, followed by rigid PES scan.
In the energy calculation, we are going to take BSSE into account.
But what's about Scan? how can I add BSSE option into PES.
Can I calculate the BSSE for the optimized structure and then added the 
calculated BSSE to all the scanned energies?
I have also one more question, during the scan I found more stable 
configurations, but when I took the most stable configurations and optimized 
it, I found it is not stable and shifted to a weird configurations. BTW the the 
energy difference between the start optimized structure and the most stable 
configuration (got throughout the scan job) is around 2 kcal/mol. Any 
explanation for this shift?
Any kind of help would be highly appreciated.
Thanks Eliac