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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions
Author(s) -
Jansen Georg
Publication year - 2013
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1164
Subject(s) - density functional theory , perturbation theory (quantum mechanics) , statistical physics , intermolecular force , time dependent density functional theory , coupled cluster , physics , computational chemistry , chemistry , quantum mechanics , molecule
The combination of symmetry‐adapted perturbation theory (SAPT) of intermolecular interactions with a density functional theory (DFT) description of the underlying molecular properties, known as DFT‐SAPT or SAPT(DFT), is reviewed, with a focus on methodology. A theoretical formalism avoiding an overlap expansion and the single‐exchange approximation for the second‐order exchange contributions is presented, and ways to include higher order contributions are discussed. The influence of the exchange‐correlation potential and kernel underlying any DFT‐SAPT calculation will be explicated. Enhancements of the computational efficiency through density fitting are described and comparisons to coupled cluster theory and experiment benchmark the performance of the method. This article is categorized under: Structure and Mechanism > Molecular Structures Electronic Structure Theory > Density Functional Theory Molecular and Statistical Mechanics > Molecular Interactions