Hi
There are numerous examples of TDDFT producing unrealistic and
unexpected results on various systems. The system itselt should be well
studied both experimentally and theoretically before extracting deep
information from TDDFT results.
Molecular Physics, Vol. 103, No. 6, 2005, 1057.
should provide one example of the analysis of TDDFT performance.
Regards
Tarmo
1057 1065
On Jun 13, Rey Puiggros Oscar wrote:
Hi Fred,
depending on the size of your system my choice would be Time Dependent Density
Functional Methods or ZINDO/S. The first one is quite accurate but it is more
expensive, while ZINDO/S is semi-empirical and faster but with lower accuracy.
Hope it helps,
Oscar
________________________________
De: Computational Chemistry List en nombre de Fridiric Ooms
Enviado el: dom 12/06/2005 11:01
Para: chemistry = ccl.net
Asunto: CCL:absorbance spectra or colored compound prediction
Dear colleagues,
I am looking for a method to predict colored compounds or their absorbance
spectra in UV-vis.
Thanks for your suggestions
Fred
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