Subject: Visualisation of Transition Densities

From: Tackley Daniel R <Daniel.Tackley<<at>>avecia.com>
Date: Fri, 2 Apr 2004 10:21:16 +0100

Hi,

In Gaussian 98 I had a method of visualising transition densities (ground to
excited state) obtained from a TDDFT calculation - this involved a series of
jobs which read the excited state electron densities from the checkpoint
file and generated cubes file using the CUBE keyword. I also generated a
cube of the ground state electron density and then did some cube
subtractions. I know that this may not have been the best way to do it but
it was sufficient for my needs.

In Gaussian 03, the CUBE keyword has been depreciated in favour of the
cubegen utility so I was wondering what the best way of visualising the
transition densities is. I have tried using Density(Transition=1) in the
route section of the job but can't find any way of generating a cube file of
this density.

Any hints on a suitable job files for achieving the following would be most
appreciated:

Generate a cube file for each excited state of interest from a TDDFT
calculation which contains the transition density between the ground state
and that excited state.

Thanks for your help,

Daniel Tackley
--
Dr Daniel Tackley
Computational Chemistry Group
Avecia Ltd
Manchester, UK
Tel: +44 (0)161 721 2541
Email: daniel.tackley<<at>>avecia.com