Optimization of a Range-Separated UW12 Hybrid Functional
2021
In a previous paper we presented a new hybrid functional B-LYP-osUW12-D3(BJ) containing the Unsold-w12 (UW12)
hybrid correlation model. In this paper we present a new 15-parameter range-separated hybrid density functional using a power series expansion together with UW12 correlation. This functional is optimised using the survival of the fittest strategy developed for the ωB97X-V functional, fitted to data from the Main Group Chemistry Database (MGCDB84).
In addition we optimize a standard hybrid and double hybrid using the same method. We show that our fully self-consistent UW12 hybrid functional WM21-D3(BJ)
outperforms both of these functionals and other range-separated hybrid functionals.
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