Content-Type: TEXT/PLAIN; charset=US-ASCII
At least some of your answers are covered by an excellent writeup at:
and the references given in that document.
On Thu, 23 Jan 2003, Michael Drummond wrote:
> I have a variety of related questions about how one goes about
> the energies (Total Bonding Energies) for molecules in various
> (1) If I optimize the geometry of a molecule in its ground singlet
> and then in its lowest triplet state, how do I calculate the energy
> difference between these two states?
> (2) What about comparing the energies between a molecule optimized in
> ground singlet state and then in its first excited singlet state?
> (3) How is TD-DFT best used to address issues such as these? My
> to date has been the following:
> a) Optimize a structure in the state of interest (for purposes of
> illustration, let's say lowest triplet state)
> b) Take the optimized coordinates and run a TD-DFT calculation on this
> geometry in the ground singlet state. Request that ADF report triplet
> c) Take the Total Bonding Energy reported from the ground singlet state
> calculation (automatically reported before any TD-DFT is performed) and
> add to this number the vertical excitation reported by TD-DFT for a
> singlet to lowest triplet excitation.
> Comments on that procedure?
> Any comments would be greatly appreciated,
> Michael Drummond
> Graduate Student
> Bursten Group
> Department of Chemistry
> The Ohio State University
--- Dr. Serguei Patchkovskii Tel: +1-(613)-990-0945 Fax: +1-(613)-947-2838 E-mail: Serguei.Patchkovskii_at_nrc.ca Coordinator of Modelling Software Theory and Computation Group Steacie Institute for Molecular Sciences National Research Council Canada Room 2011, 100 Sussex Drive Ottawa, Ontario K1A 0R6 CanadaReceived on 2003-01-24 12:50:48
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET