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

preprint
revised on 11.12.2017, 16:07 and posted on 11.12.2017, 17:37 by Manoj Kumar Kesharwani, Amir Karton, Nitai Sylvetsky, Jan M. L. Martin

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.

Funding

Israel Science Foundation, Minerva Foundation

History

Topic

  • Computational chemistry and modeling

Email Address of Submitting Author

gershom@weizmann.ac.il

Institution

Weizmann Institute of Science

Country

Israel

ORCID For Submitting Author

0000-0002-0005-5074

Declaration of Conflict of Interest

No conflict of interest

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