The S66 benchmark for noncovalent 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 S66x8 problem set in particular, and for accurate calculations on noncovalent 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, while half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.
@article{arxiv.1712.09395,
title = {The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit},
author = {Manoj K. Kesharwani and Amir Karton and Nitai Sylvetsky and Jan M. L. Martin},
journal= {arXiv preprint arXiv:1712.09395},
year = {2018}
}
Comments
Australian Journal of Chemistry, in press [Graham S. Chandler special issue]