CCL: Partial charges from Quantum Chemistry

["Dr. Vitaly V. Chaban" <vvchaban(0)gmail.com>]

 Sent to CCL by: "Dr. Vitaly V. Chaban" [vvchaban ~ gmail.com]
 It is better to ask which charges are good for which purposes.
 Mulliken is good to qualitatively compare electron distribution within
 a molecules.
 ESP-based charges are good to construct MM models.
 Hirshelfd charges are good to extimate charge transfer between e.g.
 two molecules.
 --
 Dr. Vitaly V. Chaban, 430 Hutchison Hall, Chem. Dept.
 Univ. Rochester, Rochester, New York 14627-0216
 THE UNITED STATES OF AMERICA
 On Thu, Mar 15, 2012 at 12:54 PM, Avik Sanyal
 avik.sanyal..aci.uni-heidelberg.de <owner-chemistry,+,ccl.net> wrote:
 >
 > 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.
 >
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 >