CCL: AIM charges - HF or DFT?
- From: Eduard Matito <ematito * gmail.com>
- Subject: CCL: AIM charges - HF or DFT?
- Date: Mon, 17 Apr 2006 14:21:37 +0200
Sent to CCL by: Eduard Matito [ematito===gmail.com]
First of all, is a HF or a DFT wave function better?
What about the
B3LYP geometries are far better than HF ones, but HF is
best monodeterminantal wavefunction
by definition, so I would rather consider using HF wavefunction. In
addition to QTAIM charges a useful tool
for the analysis of the electron distributions are the so-called
localization/delocalization indexes (LI and DI).
See for instance the following papers:
X. Fradera, M. A. Austen, and R. F. W. Bader, J. Phys. Chem. A, 1999,
J. Poater, M. Sola, M. Duran, and X. Fradera, Theo. Chem. Acc., 2002,
Second, is a large basis set still considered to be
Most of these 3-D molecular space decomposition schemes
(as QTAIM or
fuzzy-atom) are less sensible to
basis set dependence than the Hilbert-space counterparts. Unlike Hibert
space analysis, which needs of atom
centered functions, 3D schemes do not have problems to use diffuse or
Third, I am considering purchasing AIM2000. Are
Does it have limitations I should be aware of? Is there competing
I should consider? For non-computational-chemistry reasons, I have
The group of Bader gives the PROAIM program for free. It
applications needed for the calculation
of QTAIM properties. The good points of AIM2000 are its nice graphical
interface and that the calculation
of LI and DI are done automatically (however you can easily write a
50lines code to calculate DIs and LIs
indows XP operating system.
from *.int files generated with PROAIM for a
Hope it helps,
Institute of Computational Chemistry
University of Girona (Spain)