Dear Xia,

please see the paper by Baerends and co-workers:

"A DFT/TDDFT interpretation of the ground and excited states of
porphyrin and porphyrazine complexes "
E.J. Baerends, G. Ricciardi, A. Rosa, S.J.A van Gisbergen
Coordination Chemistry Reviews 230 (2002) 5

On Jun 27, 2005, at 6:28 PM, Xia Liu wrote:

> Hi everybody,
>
> I am confused by one question: why TDDFT is able to predict the
> absorption
> spectrum of B band but unable for Q band for porphyrine series
> molecules.
> Anyone who knows the answer?
>
> Thanks a lot in advance for your reply.
>
> Best regards,
>
> Xia
>
>
>
>
>
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dr. Marcel Swart

Theoretische Chemie
Vrije Universiteit Amsterdam
Faculteit der Exacte Wetenschappen

De Boelelaan 1083
1081 HV Amsterdam
The Netherlands

Tel +31-(0)20-5987619
Fax +31-(0)20-5987629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2005-06-27 18:37:53