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Cited by 532

The DOI matches its Crossref record; 61 of the 61 references it cites were found in a registry or an index.

Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory

Smith, Daniel G. A., Burns, Lori A., Patkowski, Konrad, Sherrill, C. David·2016·The Journal of Physical Chemistry Letters
DOI 10.1021/acs.jpclett.6b00780
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Abstract

Since the original fitting of Grimme's DFT-D3 damping parameters, the number and quality of benchmark interaction energies has increased significantly. Here, conventional benchmark sets, which focus on minimum-orientation radial curves at the expense of angular diversity, are augmented by new databases such as side chain-side chain interactions (SSI), which are composed of interactions gleaned from crystal data and contain no such minima-focused bias. Moreover, some existing databases such as S22×5 are extended to shorter intermolecular separations. This improved DFT-D3 training set provides a balanced description of distances, covers the entire range of interaction types, and at 1526 data points is far larger than the original training set of 130. The results are validated against a new collection of 6773 data points and demonstrate that the effect of refitting the damping parameters ranges from no change in accuracy (LC-ωPBE-D3) to an almost 2-fold decrease in average error (PBE-D3).

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Metadata

Authors
Smith, D. G. A., Burns, L. A., Patkowski, K., & Sherrill, C. D.
Venue
The Journal of Physical Chemistry Letters
Publisher
American Chemical Society (ACS)
Published
2016-05-27
Volume
7
Issue
12
Pages
2197-2203
ISSN
1948-7185 (ISSN-L)
DOI
10.1021/acs.jpclett.6b00780
OpenAlex
W2395817013
Cited by
532
References
61
Type
journal article
Language
en
Open access
closed

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