Kesharwani, Manoj K

Karton, Amir

Sylvetsky, Nitai

Martin, Jan M L

2018

<p>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.</p>

Australian Journal of Chemistry, 71(4), p. 238-248

1445-0038

0004-9425

https://hdl.handle.net/1959.11/50427

en

CSIRO Publishing

The S66 non-covalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

Journal Article

Publication