Recent developments in symmetry‐adapted perturbation theory

Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute accurate intermolecular interaction energies in terms of physical effects such as electrostatics, induction (polarization), dispersion, and exchange. With many theory levels and variants, and several computer impleme...

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Vydáno v:Wiley interdisciplinary reviews. Computational molecular science Ročník 10; číslo 3; s. e1452 - n/a
Hlavní autor: Patkowski, Konrad
Médium: Journal Article
Jazyk:angličtina
Vydáno: Hoboken, USA Wiley Periodicals, Inc 01.05.2020
Wiley Subscription Services, Inc
Témata:
Catalysis
Catalysts
Chemical synthesis
Density functional theory
Dispersion
Electronic structure
Electrostatic properties
Electrostatics
Exchanging
Graphics
Graphics processing units
induction
Mechanics
Molecular interactions
Molecular structure
noncovalent interactions
Perturbation theory
Potential energy
Scaling
Statistical mechanics
Symmetry
symmetry‐adapted perturbation theory
Theories
Workflow
ISSN:1759-0876, 1759-0884
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Popis
Shrnutí:Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute accurate intermolecular interaction energies in terms of physical effects such as electrostatics, induction (polarization), dispersion, and exchange. With many theory levels and variants, and several computer implementations available, closed‐shell SAPT has been applied to produce numerous intermolecular potential energy surfaces for complexes of experimental interest, and to elucidate the interactions in various complexes relevant to catalysis, organic synthesis, and biochemistry. In contrast, the development of SAPT for general open‐shell complexes is still a work in progress. In the last decade, new developments from several research groups, including the author's, have greatly enhanced the capabilities of SAPT. The new and emerging approaches are designed to make SAPT more widely applicable (including interactions involving multireference systems, complexes in arbitrary spin states, and intramolecular noncovalent interactions), more accurate (enhanced description of intramolecular correlation, a better account of exchange effects, relativistic SAPT, and explicitly correlated SAPT), and more efficient (enhanced density‐fitted implementations, linear‐scaling variants, empirical dispersion, and an implementation on graphics processing units). The new developments open up avenues for SAPT applications to an unprecedented variety of weakly interacting complexes. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory Molecular and Statistical Mechanics > Molecular Interactions Most important concepts reviewed in this work, shaped into a noncovalently interacting complex.
Bibliografie:Funding information
U.S. National Science Foundation CAREER, Grant/Award Number: CHE‐1351978
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ISSN:1759-0876
1759-0884
DOI:10.1002/wcms.1452