The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

11 December 2017, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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.


Noncovalent interactions
Explicitly Correlated Coupled-Cluster Singles
benchmark data

Supplementary materials

ESI S66 revisited-Final


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