Critical analysis and extension of the Hirshfeld atoms in molecules

Bultinck, Patrick; Van Alsenoy, Christian; W. Ayers, Paul; Carbó‐Dorca, Ramon

doi:10.1063/1.2715563

Public

Critical analysis and extension of the Hirshfeld atoms in molecules

Published in The Journal of Chemical Physics • Apr 13, 2007

Authors:

Patrick Bultinck

Christian Van Alsenoy

Paul W. Ayers

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...

Subject

Arbitrariness

Molecule

Extension (predicate logic)

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