CCL: Retrieval of geometry corresponding to normal mode transition

From: "SOUMITRA MANNA" <mannas.973===gmail.com>
Subject: CCL: Retrieval of geometry corresponding to normal mode transition
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