RE: absorbance spectra or colored compound prediction

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 Frédéric Ooms
Enviado el: dom 12/06/2005 11:01
Para: chemistry!at!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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