Title of article
Uniqueness and basis set dependence of iterative Hirshfeld charges
Author/Authors
Bultinck، نويسنده , , Patrick and Ayers، نويسنده , , Paul W. and Fias، نويسنده , , Stijn and Tiels، نويسنده , , Koen and Van Alsenoy، نويسنده , , Christian، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2007
Pages
4
From page
205
To page
208
Abstract
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.
Journal title
Chemical Physics Letters
Serial Year
2007
Journal title
Chemical Physics Letters
Record number
1922477
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