Symmetry-adapted perturbation theory (SAPT) is a well established approach to computing intermolecular interaction energies and analyzing them in terms of physical contributions such as electrostatics, induction, dispersion, and exchange. When the interacting molecules are closed-shell, a wide range of SAPT variants and codes are available. In the SAPT decomposition, intermolecular electron correlation gives rise to the second- and higher-order dispersion and exchange-dispersion terms, while intramolecular correlation can be taken into account by a perturbation series, density functional theory, or coupled-cluster treatments. In recent years, many extensions to SAPT have been proposed to achieve higher accuracy and applicability to a wider range of problems. Several of these extensions are pursued in our research group: (1) the explicitly correlated (F12) treatment of intermolecular electron correlation to improve basis set convergence, (2) the removal of the conventional single exchange approximation from higher-order SAPT terms, eliminating short-range artifacts of some SAPT variants, (3) an estimate of splittings between different spin states of an open-shell interacting complex within the "spin-flip SAPT" framework, and (4) attempts to provide a consistent and robust SAPT decomposition of intramolecular noncovalent interactions.

Making symmetry-adapted perturbation theory more accurate and more robust

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