AIM quality of the electronic density

["Alexandre Hocquet" <alexandre.hocquet %! at !% laposte.net>]

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
 hocquet %! at !% lpbc.jussieu.fr
 Fax: 33 1 44277560
 LPBC, case courrier 138
 4 Place Jussieu, 75252 PARIS Cedex 05 France
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