From owner-chemistry@ccl.net Wed Mar 21 01:19:01 2012
From: "partha kundu partha1kundu-$-gmail.com" <owner-chemistry^^server.ccl.net>
To: CCL
Subject: CCL: TDDFT calculation
Message-Id: <-46535-120321011603-25810-uohzEWuFj72l/wF/S18Cjw^^server.ccl.net>
X-Original-From: partha kundu <partha1kundu##gmail.com>
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Date: Wed, 21 Mar 2012 10:45:16 +0530
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Sent to CCL by: partha kundu [partha1kundu=-=gmail.com]
Dear All,
I am interested in doing exited state calculation for my molecule
using TDDFT method. I have some questions regarding this. In ground
state calculation, we optimize a structure using lower basis set and
use it as a intial structure for the next level.Is it also possible to
do for exited state? Is there any other concern in optimizing the
higher excited state? I know that at higher excited state since the
energy levels are closer, a wrong optimization may lead to different
exited state. How to check it and solve?Any other advice is greatly
appreciated.
Thanks.
Partha