The S66 Noncovalent Interaction Benchmark Re-examined: Composite Localized Coupled Cluster Approaches

Abstract

The S66 non-covalent interactions are studied through localized coupled-cluster methods and general LNO-CCSD(T)-based composite schemes. Very small RMS deviations (\leq 0.05 kcal/mol) for the low-cost composite approaches from the SILVER reference interaction energies of S66 indicate that we can safely avoid carrying out the largest basis set calculations with veryVeryTight thresholds, and apply instead additivity corrections in smaller basis sets. 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.

6 pages, AIP Conference Proceedings, in press (ICCMSE-2021)

References in corpus (2)

• Comment on: "Estimating the Hartree-Fock limit from finite basis set calculations" [Jensen F (2005) Theor Chem Acc 113:267]
• The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

Cited by in corpus (2)

• Performance of Localized-Orbital Coupled Cluster Approaches for the Conformational Energies of Longer n-alkane Chains
• Systematic discrepancies between reference methods for non-covalent interactions within the S66 dataset