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- W4253763670 abstract "<div> <div> <div> <p>We investigate the effects of range separation of the exchange energy on electronic ground-state properties for recently published double-hybrid density functionals (DHDFs) with the extensive GMTKN55 database for general main-group thermochemistry, kinetics and noncovalent interactions. We include the semi-empirical range-separated DHDFs ωB2PLYP and ωB2GP-PLYP developed by our group for excitation energies, together with their ground-state-parametrized variants, which we denote herein as ωB2PLYP18 and ωB2GP-PLYP18. We also include the non-empirical range-separated DHDFs RSX-0DH and RSX-QIDH. For all six DHDFs, damping parameters for the DFT-D3 dispersion correction (and for its DFT-D4 variant) are presented. We comment on when the range-separated functionals can be more beneficial than their global counterparts, and conclude that range separation alone is no guarantee for overall improved results. We observe that the BLYP-based functionals generally outperform the PBE-based functionals. We finally note that the best-performing double-hybrid density functionals for GMTKN55 are still the semi-empirical range-separated double hybrids ωDSD3-PBEP86-D4 and ωDSD72-PBEP86-D4, the former of which includes a third-order perturbative correlation term in addition to the more conventional second- order perturbation that DHDFs are based upon.</p> </div> </div> </div>" @default.
- W4253763670 created "2022-05-12" @default.
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- W4253763670 date "2021-03-23" @default.
- W4253763670 modified "2023-10-15" @default.
- W4253763670 title "An Analysis of Recent BLYP and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics and Noncovalent Interactions" @default.
- W4253763670 doi "https://doi.org/10.26434/chemrxiv.14257274.v1" @default.
- W4253763670 hasPublicationYear "2021" @default.
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