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- W4310259636 abstract "The S66 benchmark dataset for noncovalent interactions (NCIs) is studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small root-mean-square deviations (≤ 0.05 kcal/mol) for the low-cost composite approaches from the SILVER reference interaction energies of S66 indicate that one can safely avoid carrying out the largest basis set calculations with veryVeryTight thresholds; instead, additivity corrections in smaller basis sets can be applied. Interestingly, the counterpoise corrections do not have an appreciable effect on the composite schemes. These findings may prove useful for intermolecular and intramolecular NCIs of larger systems." @default.
- W4310259636 created "2022-11-30" @default.
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- W4310259636 date "2022-01-01" @default.
- W4310259636 modified "2023-09-26" @default.
- W4310259636 title "S66 noncovalent interactions benchmark re-examined: Composite localized coupled cluster approaches" @default.
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- W4310259636 doi "https://doi.org/10.1063/5.0119282" @default.
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