English

Minimally-corrected partial atomic charges for non-covalent electrostatic interactions

Chemical Physics 2017-05-02 v2

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 iterated-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.

Keywords

Cite

@article{arxiv.1702.06225,
  title  = {Minimally-corrected partial atomic charges for non-covalent electrostatic interactions},
  author = {Rebecca Efrat Hadad and Roi Baer},
  journal= {arXiv preprint arXiv:1702.06225},
  year   = {2017}
}
R2 v1 2026-06-22T18:23:40.161Z