CCL:G: EPR on excited states
- From: Tanja van Mourik
<tanja.vanmourik#st-andrews.ac.uk>
- Subject: CCL:G: EPR on excited states
- Date: Fri, 16 Feb 2007 12:40:37 +0000
Sent to CCL by: Tanja van Mourik [tanja.vanmourik,,st-andrews.ac.uk]
Dear CCL'ers,
One of my colleagues is interested in the calculation of EPR parameters in
electronically excited molecules. Does anyone know if there are programs
available that can do such calculations? I have seen publications using Dalton
to compute EPR parameters. Can it handle excited states, and if so, with which
methods? Can Gaussian do EPR? I cannot find much in the manual about this, but
there is some hint on such calculations in the description of the Output
keyword.
Any hints are appreciated.
Best wishes,
Tanja
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Tanja van Mourik
Royal Society University Research Fellow
School of Chemistry, University of St. Andrews
North Haugh, St. Andrews
Fife KY16 9ST, Scotland (UK)
email: tanja.vanmourik===st-andrews.ac.uk
web: http://chemistry.st-and.ac.uk/staffmember.php?id=tvm
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