Subject: virtual orbitals and DFT 2

From: "Domingo Mariano A. Vera" <[email-masked]>
Date: Tue, 27 Jul 1999 15:56:49 -0500

Hi again

	As Dmitry have shown, I had an error in my original message (rather,
there is an error in an example to illustrate the question): for some
radical anions systems, the structure optimized at mp2/6-31+g* level and
the structures optimized at corresponding b3lyp level yield similar
result in the canonnical HF first virtual orbitals (ok! they're not 'MP2
orbitals');

But the question is exactly the same: What do you think about the use of
coefficients and energies of the LUMOs from these kind of  DFT
formalisms (even when the results seem to be similar to those from other
ab initio calculations)?

Best regards
Mariano

-- 
D. Mariano A. Vera
INFIQC / Departamento de Quimica Organica
Facultad de Ciencias Quimicas - Universidad Nacional de Cordoba.
Ciudad Universitaria - 5000 Cordoba - ARGENTINA.
Voice: 54-351-4334170
Fax:   54-351-4333030
[email-masked]