CCL: Partial charges from Quantum Chemistry

["Nuno A. G. Bandeira" <nuno.bandeira(_)ist.utl.pt>]

 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira,+,ist.utl.pt]
 On 15-03-2012 16:54, Avik Sanyal avik.sanyal..aci.uni-heidelberg.de 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?
 Yes. Try this one:
 Fonseca Guerra, C.; Handgraaf, J.-W.; Baerends, E. J.; Bickelhaupt,
 F.
 M. Voronoi deformation density (VDD) charges: Assessment of the
 Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge
 analysis J. Comput. Chem. 2004, 25, 189-210
 --
 Nuno A. G. Bandeira, AMRSC
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