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Keywords:

  • Hirshfeld-I;
  • atoms in molecules;
  • density functional theory;
  • atomic charges;
  • NaF;
  • SrTiO3;
  • MgO;
  • La2Ce2O7

Abstract

The issues raised in the comment by Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO equation image, and La equation imageCe equation imageO equation image, using our previously presented method for calculating Hirshfeld-I charges in solids (Vanpoucke et al., J. Comput. Chem. doi: 10.1002/jcc.23088). It is shown that the use of pseudovalence charges is sufficient to retrieve the full all-electron Hirshfeld-I charges to good accuracy. Furthermore, we present timing results of different systems, containing up to over 200 atoms, underlining the relatively low cost for large systems. A number of theoretical issues are formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on “expectations” for atomic charges. © 2012 Wiley Periodicals, Inc.