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The performance of Time-Dependent Density Functional Theory (TD-DFT) was demonstrated for a variety of organic chromophores. In most cases, very satisfactory results was obtained, but application to alternant hydrocarbons tends to be problematic. For those compounds, the LCOAO procedure which is developed with particular attention to the so-called pairing properties of alternant systems, is generally succesful.
17 aug. 2009
Prediction of electronic transitions for organic chromophores