Subject: AIM quality of the electronic density

From: "Alexandre Hocquet" <[email-masked]>
Date: Mon, 4 Feb 2002 20:52:53 +0100

Dear CCLers,
It is common procedure to make a single point calculation at a higher level
of theory/basis set in order to get a more reliable energy, even though the
geometry of the molecule is not exactly at a minimum for this higher level
of theory.
I wonder if it is also true if one is interested in the electronic density.
In other words, would a AIM analysis, for example, be more reliable on a
density calculated at a true minimum, with all forces vanishing, but with a
lower level of theory or for a higher level of theory , but for an density
corresponding to a bad geometry ?
Thanks in advance for your commentaries,

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Alexandre HOCQUET
Laboratoire de Physicochimie Biomoléculaire et Cellulaire
ESA CNRS 7033
[email-masked]
Fax: 33 1 44277560
LPBC, case courrier 138
4 Place Jussieu, 75252 PARIS Cedex 05 France
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