The ABINIT Users Mailing List ( CLOSED )

[clovis.darrigan@wanadoo.fr]

Hi,

As ABINIT is not program based on atomic orbitals, you cannot perform 
Mulliken analyses.
Nevertheless, AIM theory of Bader (atom in molecule) is implemented.
By topological analyse of electronic density, each atom is unambigously 
delimited by a region ("bassins").
By integrating electronic density within these regions, you get Bader charges.
(In finite systems like molecules, an atomic bassin can be infinite in space, 
due to the topologic description...)

More about AIM : http://www.abinit.org/ABINIT/Infos_v4.0/aim_help.htm

Bye,
Clovis.