A new module for the ADF Graphical User Interface, with the working
has this functionality. It is currently operational in our development
version and will become
available to those with an ADF-GUI license in the next ADF release.
In the mean time, you could take the excitation energies as the band
midpoints and draw a Gaussian-broadened
line shape over each peak. The surface of each peak should be
proportional to the oscillator strength and
corrected for degeneracy in cause of multi-dimensional irreducible
representations (or switch of symmetry).
I hope this helps.
Stan van Gisbergen
On Tuesday, August 19, 2003, at 04:47 PM, Patrick Crewdson wrote:
> Hi all:
> We use ADF to do calculations on organometallic complexes which we
> synthesize in our group, but our supervisor is now interested in
> seeing a predicted UV-Vis spectrum based on our calculations. Does
> anybody know how this can be accomplished? I've checked the
> documentation but could find nothing.
> Thanks for all your help
Dr. S.J.A. van Gisbergen
Scientific Computing & Modelling NV
Theoretical Chemistry, Vrije Universiteit
De Boelelaan 1083
1081 HV Amsterdam
Received on 2003-08-19 17:37:06
This archive was generated by hypermail 2.2.0 : 2006-11-02 07:00:02 CET