Subject: CCL:Is TD or Zindo better than CIS?

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Tue, 23 Oct 2001 11:41:19 +0100

Hello Dave:

> A question related to the last one. I'm aware that CIS has its
> shortcomings and the results should be considered only a rough
> sketch of the molecule's spectrum.  Gaussian has two other methods
> (neither of which I've used) for calculating excited states: Zindo
> and TD.  Are these significantly better than CIS?  Zindo being a
> semiempirical method, is it only good for certain kinds of
> molecules?  Should I be looking at programs other than Gaussian for
> this type of calculation?

I just wish to draw your attention to a recent paper by Juergen 
Fabian, where he presents an extensive comparison of the performances 
of ZINDO/S and TD-DFT in the prediction of electronic transitions for 
a variety of organic sulfur compounds:

Jueregn Fabian: "Electronic excitation of sulfur-organic compounds - 
performance of time-dependent density functional theory", Theor. 
Chem. Acc. 106, 199-217 (2001).

Yours, Jens >--<

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---

From: Serge Gorelsky <[email-masked]>
Date: Tue, 23 Oct 2001 10:54:49 -0400 (EDT)

Along the same topic: another recent paper

Electronic Structure and Spectra of Ruthenium Diimine Complexes by Density
Functional Theory and INDO/S. Comparison of the two methods.

S.I. Gorelsky and A. B. P. Lever
J. Organomet. Chem., 635, 187 - 196 (2001).

Regards, Serge

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________________________________________________________________

                     S. I. Gorelsky, M.Sc.
          Department  of  Chemistry,  York University
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          Canada

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