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Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges

Sofie Van Damme (UGent) , Patrick Bultinck (UGent) and Stijn Fias (UGent)
Author
Organization
Project
HPC-UGent: the central High Performance Computing infrastructure of Ghent University
Abstract
It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.
Keywords
DIOXINS, MOMENTS, MOLECULES, DENSITY

Citation

Please use this url to cite or link to this publication:

Chicago
Van Damme, Sofie, Patrick Bultinck, and Stijn Fias. 2009. “Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.” Journal of Chemical Theory and Computation 5 (2): 334–340.
APA
Van Damme, Sofie, Bultinck, P., & Fias, S. (2009). Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5(2), 334–340.
Vancouver
1.
Van Damme S, Bultinck P, Fias S. Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 2009;5(2):334–40.
MLA
Van Damme, Sofie, Patrick Bultinck, and Stijn Fias. “Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges.” JOURNAL OF CHEMICAL THEORY AND COMPUTATION 5.2 (2009): 334–340. Print.
@article{515255,
  abstract     = {It is shown that molecular electrostatic potentials obtained from iterative or self-consistent Hirshfeld atomic point charges agree remarkably well with the ab initio computed electrostatic potentials. The iterative Hirshfeld scheme performs nearly as well as electrostatic potential derived atomic charges, having the advantage of allowing the definition of the atom in the molecule, rather than just yielding charges. The quality of the iterative Hirshfeld charges for computing electrostatic potentials is examined for a large set of molecules and compared to other commonly used techniques for population analysis.},
  author       = {Van Damme, Sofie and Bultinck, Patrick and Fias, Stijn},
  issn         = {1549-9618},
  journal      = {JOURNAL OF CHEMICAL THEORY AND COMPUTATION},
  language     = {eng},
  number       = {2},
  pages        = {334--340},
  title        = {Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges},
  url          = {http://dx.doi.org/10.1021/ct800394q},
  volume       = {5},
  year         = {2009},
}

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