Re: CCL:absorbance spectra or colored compound prediction

[Geoff Hutchison <geoff (a) geoffhutchison.net>]

 On Jun 13, 2005, at 2:07 AM, Rey Puiggros Oscar wrote:
> 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.
>  
I'm not sure I'd completely agree with that. For neutral organic
 molecules, I think ZINDO/S does almost as well as TDDFT. Both do well
 with low-lying excited states.
 e.g.
 Hutchison, G. R.; et. al. J. Phys. Chem. A 2002, 106, 10596.
 Fabian, J. Theor. Chem. Acc. 2001, 106, 199.
I'm sure there are similar "benchmark" studies too.
 (Although if
 anyone has similar comparative experiment vs. computed papers for
 charged organic species, I'd be grateful for references.)
 -Geoff