Subject: Fukui functions at the semi-empirical level..

From: "Alimet S. Ozen" <[email-masked]>
Date: Wed, 22 Jan 2003 08:26:46 +0200 (EET)

Dear CCL,

Does it make sense to calculate the Fukui functions at the semi-empirical
level or using the electron density calculated with DFT(B3LYP/6-31+G* for
example) over the semi-empirical geometries?
 Or would you rather prefer an
optimization even with a minimal basis set and at a lower level of theory
like HF for the electron density?

This question is on the behalf of a friend : they have modeled their big
system semi-empirically and their concern with fukuis is of consistency...
(i am ,however, not an expert with semi-empirical models..)

Thanks in advance
Best Regards
Alimet

"Real value:is not the one whose presence fills an empty space but
the one whose absence creats one" Ozdemir Asaf
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