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RESEARCH ARTICLE
Contents Vol 71(4)

The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit*

Manoj K. Kesharwani A , Amir Karton B , Nitai Sylvetsky A and Jan M. L. Martin A C
+ Author Affiliations
- Author Affiliations

A Department of Organic Chemistry, Weizmann Institute of Science, Reḥovot 76100, Israel.

B School of Molecular Sciences, The University of Western Australia, Perth, WA 6009, Australia.

C Corresponding author. Email: gershom@weizmann.ac.il

Australian Journal of Chemistry 71(4) 238-248 https://doi.org/10.1071/CH17588
Submitted: 14 November 2017  Accepted: 22 December 2017   Published: 25 January 2018

Abstract

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.


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