Journal article
Critical analysis and extension of the Hirshfeld atoms in molecules
Abstract
The computational approach to the Hirshfeld [Theor. Chim. Acta 44, 129 (1977)] atom in a molecule is critically investigated, and several difficulties are highlighted. It is shown that these difficulties are mitigated by an alternative, iterative version, of the Hirshfeld partitioning procedure. The iterative scheme ensures that the Hirshfeld definition represents a mathematically proper information entropy, allows the Hirshfeld approach to be …
Authors
Bultinck P; Van Alsenoy C; Ayers PW; Carbó-Dorca R
Journal
The Journal of Chemical Physics, Vol. 126, No. 14,
Publisher
AIP Publishing
Publication Date
April 14, 2007
DOI
10.1063/1.2715563
ISSN
0021-9606