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- W2417965590 abstract "Many-body noncovalent interactions are increasingly important in large and/or condensed-phase systems, but the current understanding of how well various models predict these interactions is limited. Here, benchmark complete-basis set coupled cluster singles, doubles, and perturbative triples (CCSD(T)) calculations have been performed to generate a new test set for three-body intermolecular interactions. This “3B-69” benchmark set includes three-body interaction energies for 69 total trimer structures, consisting of three structures from each of 23 different molecular crystals. By including structures that exhibit a variety of intermolecular interactions and packing arrangements, this set provides a stringent test for the ability of electronic structure methods to describe the correct physics involved in the interactions. Both MP2.5 (the average of second- and third-order Møller–Plesset perturbation theory) and spin-component-scaled CCSD for noncovalent interactions (SCS-MI-CCSD) perform well. MP2 handles the polarization aspects reasonably well, but it omits three-body dispersion. In contrast, many widely used density functionals corrected with three-body D3 dispersion correction perform comparatively poorly. The primary difficulty stems from the treatment of exchange and polarization in the functionals rather than from the dispersion correction, though the three-body dispersion may also be moderately underestimated by the D3 correction." @default.
- W2417965590 created "2016-06-24" @default.
- W2417965590 creator A5012381676 @default.
- W2417965590 creator A5033765116 @default.
- W2417965590 creator A5065976514 @default.
- W2417965590 creator A5077419236 @default.
- W2417965590 date "2015-06-17" @default.
- W2417965590 modified "2023-10-14" @default.
- W2417965590 title "Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods" @default.
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- W2417965590 doi "https://doi.org/10.1021/acs.jctc.5b00281" @default.
- W2417965590 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26575743" @default.
- W2417965590 hasPublicationYear "2015" @default.
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