Uniqueness and basis set dependence of iterative Hirshfeld charges

被引：136

作者：

Bultinck, Patrick

Ayers, Paul W.

Fias, Stijn

Tiels, Koen

Van Alsenoy, Christian

机构：

[1] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium

[2] McMaster Univ, Dept Chem, Hamilton, ON L8S 4M1, Canada

[3] Univ Antwerp VIB, Dept Chem, B-2610 Antwerp, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 444卷 / 1-3期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/j.cplett.2007.07.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The iterative Hirshfeld-I procedure is a method for removing the dependence of Hirshfeld charges on the promolecule chosen. Computational and theoretical evidence for why these self-consistent Hirshfeld-I charges do not depend on the promolecule chosen is presented. Furthermore, it is shown that Hirshfeld-I charges are only slightly basis set dependent. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：205 / 208

页数：4

共 24 条

[1] Information theory, the shape function, and the hirshfeld atom [J].