Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules | Zendy

Vincent Tognetti | Zendy; Arnaldo F. Silva | Zendy; Mark A. Vincent | Zendy; Laurent Joubert | Zendy; Paul L. A. Popelier | Zendy

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Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules

Author(s) -

Vincent Tognetti,

Arnaldo F. Silva,

Mark A. Vincent,

Laurent Joubert,

Paul L. A. Popelier

Publication year - 2018

Publication title -

the journal of physical chemistry a

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.756

H-Index - 235

eISSN - 1520-5215

pISSN - 1089-5639

DOI - 10.1021/acs.jpca.8b05357

Subject(s) - møller–plesset perturbation theory , molecule , atoms in molecules , decomposition , quantum chemical , quantum , density functional theory , computational chemistry , physics , chemistry , atomic physics , quantum mechanics , perturbation theory (quantum mechanics) , organic chemistry

We discuss two main approaches to decompose the Møller-Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For this purpose, the so-called intraatomic energies (also known as self-energies) of a representative set of 55 small molecules are compared with each other. The origin of the possible discrepancies between both approaches is analyzed, and linear models linking the two approaches are proposed for each atom type.

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