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Critical analysis and extension of the Hirshfeld atoms in molecules

✍ Scribed by Bultinck, Patrick; Van Alsenoy, Christian; Ayers, Paul W.; Carbó-Dorca, Ramon

Book ID
115463937
Publisher
American Institute of Physics
Year
2007
Tongue
English
Weight
410 KB
Volume
126
Category
Article
ISSN
0021-9606

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A self-consistent Hirshfeld method for t
A self-consistent Hirshfeld method for the atom in the molecule based on minimization of information loss
✍ Dieter Ghillemijn; Patrick Bultinck; Dimitri Van Neck; Paul W. Ayers 📂 Article 📅 2011 🏛 John Wiley and Sons 🌐 English ⚖ 177 KB

## 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 th