Minimally corrected partial atomic charges for non-covalent electrostatic interactions

Rebecca Efrat Hadad, Roi Baer*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

2 Scopus citations

Abstract

We develop a new scheme for determining molecular partial atomic charges (PACs) with external electrostatic potential (ESP) closely mimicking that of the molecule. The PACs are the ‘minimal corrections’ to a reference set of PACs necessary for reproducing exactly the tensor components of the Cartesian zero-, first- and second- molecular electrostatic multipoles. We evaluate the quality of ESP reproduction when ‘minimally correcting’ (MC) Mulliken, Hirshfeld or iterative-Hirshfeld reference PACs. In all these cases, the MC-PACs significantly improve the ESP while preserving the reference PACs’ invariance under the molecular symmetry operations. When iterative-Hirshfeld PACs are used as reference, the MC-PACs yield ESPs of comparable quality to those of the ChElPG charge fitting method.

Original languageAmerican English
Pages (from-to)3155-3163
Number of pages9
JournalMolecular Physics
Volume115
Issue number24
DOIs
StatePublished - 17 Dec 2017

Bibliographical note

Publisher Copyright:
© 2017 Informa UK Limited, trading as Taylor & Francis Group.

Keywords

  • Partial atomic charges
  • force fields
  • molecular charge moments
  • non-covalent electrostatic interactions

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