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• W2891342967 abstract "In the present study, we have reparametrized the HISS exchange functional. The new reHISS exchange provides a balance between short- and mid-range Hartree-Fock exchange (HFX) and a large total HFX coverage, with a fast convergence to zero HFX in the long range. The five parameters in this functional (according to equations 3 and 4 in the main text) are cSR = 0.15, cMR = 2.5279, cLR = 0, ωSR = 0.27, and ωLR = 0.2192. The combination of reHISS exchange with a reparametrized B97c-type correlation functional (Chan et al., J. Comput. Chem. 2017, 38, 2307) and a D2 dispersion term (s6 = 0.6) gives the reHISSB-D method. We find it to be more accurate than related screened-exchange methods and, importantly, its accuracy is more uniform across different properties. Fundamentally, our analysis suggests that the good performance of the reHISS exchange is related to it capturing a near-optimal proportion of HFX in the range of interelectronic distance that is important for many chemical properties, and we propose this range to be approximately 1-4Å. © 2018 Wiley Periodicals, Inc." @default.
• W2891342967 created "2018-09-27" @default.
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• W2891342967 date "2018-09-18" @default.
• W2891342967 modified "2023-10-14" @default.
• W2891342967 title "The reHISS Three-Range Exchange Functional with an Optimal Variation of Hartree-Fock and Its Use in the reHISSB-D Density Functional Theory Method" @default.
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• W2891342967 doi "https://doi.org/10.1002/jcc.25383" @default.
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