From owner-chemistry@ccl.net Thu Mar 15 14:42:01 2012
From: "Nuno A. G. Bandeira nuno.bandeira*ist.utl.pt" <owner-chemistry#server.ccl.net>
To: CCL
Subject: CCL: Partial charges from Quantum Chemistry
Message-Id: <-46509-120315143245-7997-Tixf4Kam84fPqpXBXzr6kg#server.ccl.net>
X-Original-From: "Nuno A. G. Bandeira" <nuno.bandeira(_)ist.utl.pt>
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Date: Thu, 15 Mar 2012 18:32:37 +0000
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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
--