CCL: TDDFT calculation
- From: partha kundu <partha1kundu##gmail.com>
- Subject: CCL: TDDFT calculation
- Date: Wed, 21 Mar 2012 10:45:16 +0530
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