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- W2574733850 abstract "The Hirshfeld atom-in-molecule (AIM) approach was introduced several decades ago1 and raised a lot of interest, mainly in the DFT community. Among the main reasons was certainly the link to information entropy described by Parr and Nalewajski2 and the observation by Ayers3 that the Hirshfeld recipe gives the most transferable atom in the molecule.Despite this interest, we have shown that there remain several problems that can be solved elegantly by introducing self consistency in the Hirsfeld scheme4, resulting in Hirshfeld-I. It will be shown that the resulting AIM scheme is largely basis set independent and that the solution is unique5. The Hirshfeld-I method can also be used to compute Shared Electron Delocalization Indices6 and leads to a very good approximation of the ab initio electrostatic potential (ESP) on an outer van der Waals surface of the molecule7. The quality of approximate ESP is comparable to that based on ESP derived atomic charges." @default.
- W2574733850 created "2017-01-26" @default.
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- W2574733850 date "2009-01-01" @default.
- W2574733850 modified "2023-09-24" @default.
- W2574733850 title "New results of Hirshfeld type atoms in molecules" @default.
- W2574733850 hasPublicationYear "2009" @default.
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