Uniqueness and basis set dependence of iterative Hirshfeld charges

被引：133
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.
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页码：205 / 208
页数：4
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