ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1

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

preprint
revised on 11.12.2017 and posted on 11.12.2017 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

Exports