From owner-chemistry \\at// ccl.net Mon Aug 22 06:44:00 2016
From: "Ahmed S Abo Dena ahmed_said5899]-[yahoo.com" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL:G: Computational chemistry problem
Message-Id: <-52352-160822010612-16844-9/BO6zVaZTSJV6IXPsFC1g[*]server.ccl.net>
X-Original-From: "Ahmed S Abo Dena" <ahmed_said5899~!~yahoo.com>
Date: Mon, 22 Aug 2016 01:06:11 -0400


Sent to CCL by: "Ahmed S Abo Dena" [ahmed_said5899]=[yahoo.com]
I am working with a c.T. complex on Gaussian 09 now. The resulting TDDFT 
transitions do not match the experimental ones. The question is: should I use 
the same basis set and functional for both optimization and TDDFT calculations? 
When I changed the functional the results were very similar to the experimental 
results.
Thank you.
Ahmed
E-mail: Ahmed_said5899*_*yahoo.com
Cairo Univerity