CCL: Re: CCL: “Best” atomic charge model

 Sent to CCL by: Christopher Cramer [cramer:+:umn.edu]
 Sebastian,
    I might say that the question, "What is the best partial atomic charge
 model?" is in some sense incomplete -- or at least open to faith-based
 responses, as there is no universally accepted measure of "best".
    A more complete formulation would be, "What is the best partial atomic
 charge model to [do something that can be quantitatively asessed]?" (much
 as the paper you cite below emphasized through its title).
    In our own work, we've taken [do something that can be quantitatively
 asessed] to be "reproduce the correct molecular electric dipole moment
 through distributed monopoles" and that has led to the CMx series of charge
 models, the most recent one of which was published as Marenich, A. V.; Jerome,
 S. V.; Cramer, C. J.; Truhlar, D. G. "Charge Model 5: An Extension of
 Hirshfeld Population Analysis for the Accurate Description of Molecular
 Interactions in Gaseous and Condensed Phases" J. Chem. Theor. Comput. 2012,
 8, 527 (doi:10.1021/ct200866d).
    But, in spite of conventional partisanship, I would certainly accept that
 other charge models might have greater utility for other purposes to which they
 are planned to be put.
 Best regards,
 Chris
 On Mar 31, 2012, at 3:00 AM, Sebastian Kozuch kozuchs-*-yahoo.com wrote:
 >
 > Sent to CCL by: Sebastian Kozuch [kozuchs^yahoo.com]
 > Dear all,
 > I've just read the article "What is the “best” atomic
 charge model to describe through-space charge-transfer excitations?" (Phys.
 Chem. Chem. Phys., 2012, 14, 5383)
 > My question is quite traditional: Is there any atomic charge model
 (Mulliken, Lowdin, Bader, NPA, etc) that can give reliable results on a wide
 variety of properties? It is known that absolute charge values are useless, but
 at least a method that provides consistent relative would be nice. I had too
 many bad experiences trying to understand the charges on complexes with several
 partition schemes.
 >
 > I know that several books already discussed this, and I'm sure this is not
 the first time this is asked in CCL, but I would like to know the "state of
 the art" opinion from the people that deal with this professionally.
 >
 > Best,
 > Sebastian>
 >
 --
 Christopher J. Cramer
 Elmore H. Northey Professor
 University of Minnesota
 Department of Chemistry
 207 Pleasant St. SE
 Minneapolis, MN 55455-0431
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