Atoms In Molecules
(AIM)
Information on the Atoms In Molecules (AIM) scheme can be found on the following sites:
The AIM version in Gaussian can be used with the aim
keyword. The following input file will perform a minimal AIM analysis in order to
obtain AIM atomic charges:
#P HF/STO-3G scf=(direct,tight) aim=charges
test29 HF/STO-3G formaldehyde AIM
0 1
C1
O2 1 r2
H3 1 r3 2 a3
H4 1 r3 2 a3 3 180.
r2=1.21672
r3=1.10138
a3=122.73682
A full AIM analysis can be performed with aim=all.
A detailed overview of the performance of the AIM method in describing the charge distribution
in water can be found in:
F. Martin, H. Zipse, J. Comp. Chem. 2005, 26, 97 - 105.
A copy of the pdf file is available here.
last changes: 12.01.2005, HZ
questions & comments to: zipse@cup.uni-muenchen.de