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Oct 28

Reply to ‘Comment on “Extending Hirshfeld-I to bulk and periodic materials” ‘

Authors: Danny E. P. Vanpoucke, Isabel Van Driessche, and Patrick Bultinck
Journal: J. Comput. Chem. 34(5), 422-427 (2013)
doi: 10.1002/jcc.23193
IF(2013): 3.601
export: bibtex
pdf: <J.Comput.Chem.> <arXiv>
Graphical Abstract: Hirshfeld-I atoms-in-molecules atoms in Ti doped CeO2. Graphical Abstract:The issues raised in the preceding comment are addressed. It is shown why Hirshfeld-I is, from a theoretical point of view, a good method for defining AIM and obtaining charges. Charges for a set of ionic systems are calculated using our presented method and shown to be chemically feasable. Comparison of pseudo-density to all-electron based results shows the pseudo-densities to be sufficient to obtain all-electron quality results. Timing results for systems containing hundreds of atoms.

Abstract

The issues raised in the comment by Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO3, and La2Ce2O7, 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.

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