TY - JOUR
T1 - The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit
AU - Kesharwani, Manoj K.
AU - Karton, Amir
AU - Sylvetsky, Nitai
AU - Martin, Jan M.L.
N1 - N.S. acknowledges a graduate fellowship from the Feinberg Graduate School. Research at Weizmann was supported by the Israel Science Foundation (grant 1358/15), by the Minerva Foundation (Munich, Germany), and by the Helen and Martin Kimmel Center for Molecular Design (Weizmann Institute of Science). Research at UWA was undertaken with the assistance of resources from the National Computational Infrastructure (NCI), which is supported by the Australian Government. We also acknowledge the system administration support provided by the Faculty of Science at the University of Western Australia to the Linux cluster of the Karton group. A.K. acknowledges the Australian Research Council for a Future Fellowship (FT170100373).
PY - 2018/1/1
Y1 - 2018/1/1
N2 - The S66 benchmark for non-covalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 'high-level corrections' are treated adequately well using a combination of CCSD(F12∗) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66×8 problem set in particular, and for accurate calculations on non-covalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, whereas half-counterpoise CCSD(F12∗)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.
AB - The S66 benchmark for non-covalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 'high-level corrections' are treated adequately well using a combination of CCSD(F12∗) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66×8 problem set in particular, and for accurate calculations on non-covalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, whereas half-counterpoise CCSD(F12∗)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.
U2 - https://doi.org/10.1071/CH17588
DO - https://doi.org/10.1071/CH17588
M3 - مقالة
SN - 0004-9425
VL - 71
SP - 238
EP - 248
JO - Australian Journal of Chemistry
JF - Australian Journal of Chemistry
IS - 4
ER -