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A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss

✍ Scribed by Dieter Ghillemijn; Patrick Bultinck; Dimitri Van Neck; Paul W. Ayers

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
177 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Based on the so‐called Hirshfeld atom in the molecule scheme, a new AIM method is presented. The method is similar to the Hirshfeld‐I scheme, with the AIM weight function being constructed by minimizing the information loss upon formation of the molecule, but now requiring explicitly that the promolecular densities integrate to the same number of electrons as the AIM densities. This new weight function leads to a new iterative AIM scheme, and the resulting operative scheme is examined and discussed. The final results indicate that the newly proposed method does not perform as well as the Hirshfeld‐I method.

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