From owner-chemistry@ccl.net Mon Oct 29 09:52:00 2018
From: "SOUMITRA MANNA mannas.973]^[gmail.com" <owner-chemistry_-_server.ccl.net>
To: CCL
Subject: CCL: Retrieval of geometry corresponding to normal mode transition
Message-Id: <-53532-181029095004-12711-brIY9QqGpauglyPcbP7rnA_-_server.ccl.net>
X-Original-From: "SOUMITRA  MANNA" <mannas.973===gmail.com>
Date: Mon, 29 Oct 2018 09:50:03 -0400


Sent to CCL by: "SOUMITRA  MANNA" [mannas.973%a%gmail.com]
Dear all,

I trying to simulate the intensity of photoelectron bands including the associated vibronic transitions. A single point calculation on the equilibrium geometry provides the intensity of the 000 band. As far the intensity of the vibronic transitions are concerned, I understand the Wigner sampling approach is widely accepted method. However I was wondering if I could retrieve the geometry corresponding to a particular transition (001/100/010 and so on) so that a single point calculation on that geometry will provide me the IP and intensity of that transition.        
I tried an approach by converting the normal mode coordinates (from frequency output) to dimensionless coordinates. However the resulted geometry seemed very unphysical. What is the standard procedure to retrieve the geometry of a vibrational transition ? Can anyone please provide any hints/suggestions in this regard? 

Thank you for your attention.

Regards,

Soumitra Manna
mannas.973 : gmail.com