Decomposition of Møller−Plesset Energies within the Quantum 2 Theory of Atoms-in-Molecules

Vincent  Tognetti; Mark Vincent; Laurent  Jobert; Paul Popelier; Arnaldo Fernandes Da Silva Filho

doi:10.1021/acs.jpca.8b05357

Decomposition of Møller−Plesset Energies within the Quantum 2 Theory of Atoms-in-Molecules

Vincent Tognetti, Mark Vincent, Laurent Jobert, Paul Popelier, Arnaldo Fernandes Da Silva Filho

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Abstract

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.

Original language	English
Journal	Journal of Physical Chemistry A
Early online date	12 Sept 2018
DOIs	https://doi.org/10.1021/acs.jpca.8b05357
Publication status	E-pub ahead of print - 12 Sept 2018

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Manchester Institute of Biotechnology

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title = "Decomposition of M{\o}ller−Plesset Energies within the Quantum 2 Theory of Atoms-in-Molecules",

abstract = "We discuss two main approaches to decompose the M{\o}ller–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.",

author = "Vincent Tognetti and Mark Vincent and Laurent Jobert and Paul Popelier and {Fernandes Da Silva Filho}, Arnaldo",

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AU - Tognetti, Vincent

AU - Vincent, Mark

AU - Jobert, Laurent

AU - Popelier, Paul

AU - Fernandes Da Silva Filho, Arnaldo

PY - 2018/9/12

Y1 - 2018/9/12

N2 - 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.

AB - 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.

U2 - 10.1021/acs.jpca.8b05357

DO - 10.1021/acs.jpca.8b05357

M3 - Article

SN - 1089-5639

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

ER -

Decomposition of Møller−Plesset Energies within the Quantum 2 Theory of Atoms-in-Molecules

Abstract

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