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Cited by 423

The DOI matches its Crossref record; 80 of the 80 references it cites were found in a registry or an index.

Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes

Risthaus, Tobias, Grimme, Stefan·2013·Journal of Chemical Theory and Computation
DOI 10.1021/ct301081n
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Abstract

A new test set (S12L) containing 12 supramolecular noncovalently bound complexes is presented and used to evaluate seven different methods to account for dispersion in DFT (DFT-D3, DFT-D2, DFT-NL, XDM, dDsC, TS-vdW, M06-L) at different basis set levels against experimental, back-corrected reference energies. This allows conclusions about the performance of each method in an explorative research setting on "real-life" problems. Most DFT methods show satisfactory performance but, due to the largeness of the complexes, almost always require an explicit correction for the nonadditive Axilrod-Teller-Muto three-body dispersion interaction to get accurate results. The necessity of using a method capable of accounting for dispersion is clearly demonstrated in that the two-body dispersion contributions are on the order of 20-150% of the total interaction energy. MP2 and some variants thereof are shown to be insufficient for this while a few tested D3-corrected semiempirical MO methods perform reasonably well. Overall, we suggest the use of this benchmark set as a "sanity check" against overfitting to too small molecular cases.

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Metadata

Authors
Risthaus, T., & Grimme, S.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2013-02-14
Volume
9
Issue
3
Pages
1580-1591
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct301081n
OpenAlex
W2316928488
Cited by
423
References
80
FWCI
30.33
Type
journal article
Language
en
Open access
closed

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