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- W4377993191 abstract "Symmetry-adapted perturbation theory (SAPT), one of the crowning achievements of the Polish quantum chemistry school with contributions from many other countries, provides accurate intermolecular interaction energies together with their decomposition into physically meaningful terms. Over the past 15 years, SAPT has evolved in several directions intended to extend both its accuracy for typical intermolecular complexes and its applicability to a broader group of interacting systems. In this contribution, we review some of these recent developments, including SAPT(CC), i.e., SAPT with monomers described at the coupled-cluster level, multireference SAPT and spin-flip SAPT, where the last two allow to treat molecules and complexes that cannot be described well by a single determinant, explicitly correlated SAPT for an enhanced basis set convergence, further developments enhancing the accuracy and performance of SAPT(DFT), and the elimination of the commonly used S2 approximation from several SAPT exchange corrections." @default.
- W4377993191 created "2023-05-25" @default.
- W4377993191 creator A5001210693 @default.
- W4377993191 creator A5021757974 @default.
- W4377993191 creator A5032972680 @default.
- W4377993191 creator A5047484942 @default.
- W4377993191 date "2023-01-01" @default.
- W4377993191 modified "2023-10-17" @default.
- W4377993191 title "How to make symmetry-adapted perturbation theory more accurate?" @default.
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