The DOI matches its Crossref record; 122 of the 122 references it cites were found in a registry or an index.
Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4
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with the size of the system. Dependence of WTMAD2 for DSD functionals on the percentage of HF exchange is roughly quadratic; it is sufficiently weak that any reasonable value in the 64% to 72% range can be chosen semiarbitrarily. DSD-SCAN and DOD-SCAN double hybrids involving the SCAN nonempirical meta-GGA as the semilocal component have also been considered and offer a good alternative if one wishes to eliminate either the empirical dispersion correction or the same-spin correlation component. noDispSD-SCAN66 achieves WTMAD2 = 3.0 kcal/mol, compared to 2.7 kcal/mol for DOD-SCAN66-D4. However, the best performance without dispersion corrections (WTMAD2 = 2.8 kcal/mol) is reached by revωB97X-2, a slight reparametrization of the Chai-Head-Gordon range-separated double hybrid. Finally, in the context of double-hybrid functionals, the very recent D4 dispersion correction is clearly superior over D3(BJ).
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Metadata
- Authors
- Santra, G., Sylvetsky, N., & Martin, J. M. L.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2019-05-28
- Volume
- 123
- Issue
- 24
- Pages
- 5129-5143
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2947748939
- Cited by
- 517
- References
- 122
- FWCI
- 19.22
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Santra, G., Sylvetsky, N., & Martin, J. M. L. (2019). Minimally Empirical Double-Hybrid Functionals Trained against the GMTKN55 Database: revDSD-PBEP86-D4, revDOD-PBE-D4, and DOD-SCAN-D4. The Journal of Physical Chemistry A. https://doi.org/10.1021/acs.jpca.9b03157
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