@inproceedings{430b9649d2f543a6ad57ded7182acb0c,
title = "S66 noncovalent interactions benchmark re-examined: Composite localized coupled cluster approaches",
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.",
author = "Emmanouil Semidalas and Golokesh Santra and Nisha Mehta and Martin, \{Jan M.L.\}",
note = "Publisher Copyright: {\textcopyright} 2022 Author(s).; International Conference of Computational Methods in Sciences and Engineering 2021, ICCMSE 2021 ; Conference date: 04-09-2021 Through 07-09-2021",
year = "2022",
month = nov,
day = "23",
doi = "10.1063/5.0119282",
language = "الإنجليزيّة",
series = "AIP Conference Proceedings",
publisher = "American Institute of Physics",
editor = "Theodore Simos and Charalambos Tsitouras and Zacharoula Kalogiratou and Theodore Monovasilis",
booktitle = "International Conference of Computational Methods in Sciences and Engineering, ICCMSE 2021",
address = "الولايات المتّحدة",
}