Re: absorbance spectra or colored compound prediction

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 (a) 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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