Hi Irina,

look for the paper by Baerends and co-workers in Coord.Chem.Rev. 230
(2002) 5-27;
with as title "A DFT/TDDFT Interpretetation of the Ground and Excited
States of Porphyrin and Porphyrazine Complexes. "
This will explain more about the use of BP vs. SAOP, especially in
relation to
the differences in MO levels.

On Monday, Dec 27, 2004, at 23:13 Europe/Amsterdam, Irina Novozhilova
wrote:

> Hello, everyone:
>
> I'm attempting to calculate the absorption spectrum of some metal
> porphyrin system using TDDFT module in ADF.
>
> I've encountered a problem when ordering of the low-lying occupied
> orbitals (HOMO-3 and below) from all-electron SAOP calculation is
> different from that obtained from the B88P86 geometry optimization
> using
> ZORA frozen core.
>
> Is this difference expected and is it valid to compare ordering
> of the low-lying orbitals calculated by different methods?
>
> I would very much appreciate your reply.
> Thank you in advance.
>
> Irina
>
> *****************************************
> Irina Novozhilova, Ph.D.
> Department of Chemistry
> 733 Natural Sciences & Math Complex
> State University of New York at Buffalo
> Buffalo, New York USA 14260-3000
> E-mail: chem9988_at_acsu.buffalo.edu
> Tel.: +1 (716) 645-6800 x.2218
> Fax : +1 (716) 645-6948
> *****************************************
>
>
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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 +31-20-4447619
Fax +31-20-4447629
E-mail m.swart_at_few.vu.nl
Web http://www.few.vu.nl/~swart
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Received on 2004-12-28 09:45:54