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- W1976267990 endingPage "326" @default.
- W1976267990 startingPage "304" @default.
- W1976267990 abstract "Noncovalent interactions remain poorly understood despite their importance to supramolecular chemistry, biochemistry, and materials science. They are an ideal target for theoretical study, where interactions of interest can be probed directly, free from competing secondary interactions. However, the most popular tools of computational chemistry are not particularly reliable for noncovalent interactions. Here we review recent works in wavefunction-based quantum chemistry techniques aimed at greater accuracy and faster computations for these systems. We describe recent developments in high-accuracy benchmarks, a variety of recent wavefunction methods with promise for noncovalent interactions, various approximations to speed up these methods, and recent advances in wavefunction-based symmetry-adapted perturbation theory, which provides not only interaction energies but also their decomposition into physically meaningful components. Together, these advances are currently extending robust, accurate computations of noncovalent interactions from systems with around one dozen heavy atoms up to systems with several dozens of heavy atoms. © 2011 John Wiley & Sons, Ltd." @default.
- W1976267990 created "2016-06-24" @default.
- W1976267990 creator A5012621100 @default.
- W1976267990 creator A5040826329 @default.
- W1976267990 date "2011-07-15" @default.
- W1976267990 modified "2023-10-18" @default.
- W1976267990 title "Wavefunction methods for noncovalent interactions" @default.
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