Subject: DFT vs HF(CI)

From: Danilo Gonzalez <[email-masked]>
Date: Mon, 27 Oct 1997 08:59:05 -0400

Hi, folks!

I wonder if you could help me with a question, related to DFT vs. HF
calculations.
Since DFT methods take into account, at least partially, correlation
energies in molecules, a simple calculation of the HOMO-LUMO gap by a
DFT method could be a good alternative to an HF/CI calculation, for the
theoretical prediction of electronic transitions.  For example, am I
right in expecting that the HOMO-LUMO gap of benzene, calculated by
6-311G/B3LYP, would give me as good a  transition energy as, say a
6-311G plus Configuration Interaction calculations (CIS) ?
I will summarize and forward all answers.
Thanks a lot!!,

Danilo///

--
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Fernando Danilo Gonzalez N.
University of Santiago de Chile
Faculty of Chemistry and Biology, Computational Chemistry Lab.
Casilla 40, Correo 33, Santiago, Chile    Fono: (562) 681 2575 Anexo:799

E-mail : [email-masked]            Fax   : (562) 681 2108
URL    : http://quimbio.usach.cl/~danilo/
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