CCL: Partial charges from Quantum Chemistry

From: "Avik Sanyal" <avik.sanyal###aci.uni-heidelberg.de>
Subject: CCL: Partial charges from Quantum Chemistry
Date: Thu, 15 Mar 2012 12:54:30 -0400

 Sent to CCL by: "Avik  Sanyal" [avik.sanyal_+_aci.uni-heidelberg.de]
 Dear CCL-ers,
 I am interested in computing partial atomic charges for transition metal systems
 (viz, ions of Fe, Mn, Co and Cu surrounded by amine-based ligands). But I find
 in literature that there are a large number of QC charge schemes that one can
 use - Mulliken, NPA, QTAIM, Hirshfeld, ESP-based charges etc. I have made some
 calculations with these schemes and the results vary a great deal from one
 method to another.
 My question is: which method works well for transition metal complexes? Has
 there been a publication/review comparing the performances of the various
 methods?
 Many thanks in advance.
 Avik Sanyal