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Keywords:

  • net atomic charge;
  • partial charge;
  • atomic population analysis;
  • Hirshfeld-I;
  • Hirshfeld;
  • iterated stockholder atoms;
  • density derived electrostatic and chemical;
  • periodic materials;
  • solids

Abstract

In recent years, several methods have been developed that partition the electron density among atoms using spherically symmetric atomic weights. D. E. P. Vanpoucke, P. Bultinck, and I. Van Driessche (J. Comput. Chem. 2012, doi: 10.1002/jcc.23088) recently reported a periodic implementation of the Hirshfeld-I method that uses a combination of Becke-style and uniform integration grids and modified atomic reference densities to compute net atomic charges in periodic materials. Herein, this method is discussed in the context of earlier periodic implementations of the Hirshfeld-I method, the Iterated Stockholder Atoms method, and the density derived electrostatic and chemical method.