From owner-chemistry@ccl.net Thu Jul  7 17:15:01 2016
From: "Shahnawaz Rather shahcmt2009:_:gmail.com" <owner-chemistry**server.ccl.net>
To: CCL
Subject: CCL: Normal mode displacement in the excited state
Message-Id: <-52285-160707170148-14182-RZTwOaFp2QT2RjyVCPZlnw**server.ccl.net>
X-Original-From: "Shahnawaz  Rather" <shahcmt2009|,|gmail.com>
Date: Thu, 7 Jul 2016 17:01:47 -0400


Sent to CCL by: "Shahnawaz  Rather" [shahcmt2009*_*gmail.com]
Hi Everyone,
I am interested in finding the displacement of all the IR active modes in the excited state. For that I started with ground state optimization and frequency calculations followed by excited state optimization of the desired electronic state and the frequency calculation of the excited state. I am not sure how to proceed ahead in order to find the displacement of the IR modes in the excited state? I can probably perform a Franck-Condon analysis and read information from check point files to calculate the absorption spectrum and the corresponding Franck-Condon factors for the 1-0 and 0-0 transition of a particular normal mode, whose ratio will give me the displacement through Huang-Rhys factor and then repeat this for every other mode. But at the same time, I believe that the Franck-Condon analysis calculates Franck-Condon factors from the displacement of the normal modes in the excited state itself, so why not to locate those displacement values directly. My question is, if whatever I wrote above is true, where can I exactly find these displacement values for the normal modes in the excited state???
Your immediate response will be highly appreciated.

Thanks
Shahnawaz