Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" '
Abstract
The issues raised in the comment by T.A. Manz are addressed through the presentation of calculated atomic charges for NaF, NaCl, MgO, SrTiO and LaCeO, using our previously presented method for calculating Hirshfeld-I charges in Solids [J. Comput. Chem.. doi: 10.1002/jcc.23088]. It is shown that the use of pseudo-valence 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 atoms, underlining the relatively low cost for large systems. A number of theoretical issues is formulated, pointing out mainly that care must be taken when deriving new atoms in molecules methods based on "expectations" for atomic charges.
Keywords
Cite
@article{arxiv.1311.3558,
title = {Reply to 'Comment on "Extending Hirshfeld-I to bulk and periodic materials" '},
author = {D. E. P. Vanpoucke and I. Van Driessche and P. Bultinck},
journal= {arXiv preprint arXiv:1311.3558},
year = {2013}
}
Comments
7 pages, 2 Tables, 2 figures