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The S66 Noncovalent Interaction Benchmark Re-examined: Composite Localized Coupled Cluster Approaches
- Source :
- AIP Conference Proceedings 2611, 020016 (2022)
- Publication Year :
- 2021
-
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.<br />Comment: 6 pages, AIP Conference Proceedings, in press (ICCMSE-2021)
- Subjects :
- Physics - Chemical Physics
Subjects
Details
- Database :
- arXiv
- Journal :
- AIP Conference Proceedings 2611, 020016 (2022)
- Publication Type :
- Report
- Accession number :
- edsarx.2111.01882
- Document Type :
- Working Paper
- Full Text :
- https://doi.org/10.1063/5.0119282