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WIREs Comput Mol Sci
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Symmetry‐adapted perturbation theory of intermolecular forces

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Abstract Basic concepts and most recent developments of symmetry‐adapted perturbation theory (SAPT) are described. In particular, the methods that combine SAPT with density‐functional theory are discussed. It is explained how SAPT allows one to predict and understand the structure and properties of clusters and condensed phase. The broadest range of such predictions can be achieved by constructing potential energy surfaces from a set of SAPT interaction energies and using these surfaces in nuclear dynamics calculations. © 2011 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Comparison of performance of wave‐function methods on the helium and argon dimers. In coupled cluster methods, letters S, D, T, Q denote single, double, triple, and quadruple excitations, respectively, and parentheses indicate that a given level of excitations is noniterative. FCI denotes full configuration interaction calculations.

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Comparison of experimental and predicted from first principles structures of the cyclotrimethylene trinitramine crystal.12,128

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Symmetry‐adapted perturbation theory (SAPT) decomposition of the interaction energy of the cyclotrimethylene trinitramine dimer128 into the electrostatic (elst), exchange (exch), induction (ind), and dispersion (disp) contributions. The angular orientation of the monomers, shown in the inset, corresponds to the nearest neighbor orientation in the crystal (local minimum M11128) and R is the distance between centers of mass of the monomers. The filled triangles are the total SAPT interaction energies and the solid line is from the global, six‐dimensional analytic fit. The dotted line denoted by Sorescu, Rice, Thompson (SRT) is an empirical potential from Ref 129.

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Performance of various methods on the noncovalent interactions data base.111,113

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Performance of symmetry‐adapted perturbation theory based on density‐functional theory description of monomers [SAPT(DFT)]84 on the argon dimer. Two different versions of DFT, called PBE0 and B97‐2 are used. The ‘benchmark’ curve is an empirical potential.85 The van der Waals density functional (vdw‐DF) results from Ref 86 are plotted for comparison. CBS denotes complete basis set limit.

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Timings of density‐functional theory (DFT) and of symmetry‐adapted perturbation theory based on DFT description of monomers [SAPT(DFT)] for the coronene dimer (unpublished data from calculations performed in Ref 69). TD‐DFT stands for time‐dependent DFT, a method used to calculate susceptibility functions needed for dispersion energies.

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Comparison of performance of density‐functional theory (DFT) methods67 on the argon dimer. The benchmark is a near‐exact potential from Ref 56. The other curves are obtained with different versions of DFT methods (for the meanings of the acronyms see, e.g., Ref 68).

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