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WIREs Comput Mol Sci
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Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions

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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
DFT‐SAPT energy contributions for the CH−π interacting geometry of the furan−acetylene complex and the CH−O interacting geometry of furan−hydrogen fluoride (using data of Ref ).
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Comparison of DFT‐SAPT(PBE0AC) interaction energies for 829 geometries of the acetylene dimer obtained with aug‐cc‐pVXZ basis sets (X = D, T) along with CBS results from D and T (DT), and T and Q (TQ) extrapolation, respectively. Logarithmic scales are used for Eint > 1 kJ/mol. Modified with permission from Ref 112. Copyright 2011, American Institute of Physics.
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Mean unsigned relative errors (MURE) of DFT‐SAPT contributions with various xc potentials from SAPT(CC) (using the augmented triple‐zeta basis set data for 14 intermolecular complexes of Ref ) Created using data, with permission, from Ref 91. Copyright 2012, Taylor and Francis.
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Radial density r2ρ(r) (r.h.s) of the Ne atom and difference from the CCSD(T) density (l.h.s) for various xc potentials (using data of Ref , with permission of the author).
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Molecular and Statistical Mechanics > Molecular Interactions
Electronic Structure Theory > Density Functional Theory
Structure and Mechanism > Molecular Structures

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