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

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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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Received on 2004-12-27 23:13:56