Theoretical and Computational Chemistry

Optimization of a Range-Separated UW12 Hybrid Functional

Authors

Abstract

In a previous paper we presented a new hybrid functional B-LYP-osUW12-D3(BJ) containing the Unsöld-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.

Content

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Supplementary material

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Supporting Information
Includes a summary of the main-group chemistry database (MGCDB84) used in this work. As well as the errors in the training data as the functional is re-optimised using self-consistent orbitals. Also included are errors in the testing data for both the initial non-self-consistently optimised functionals and the final functionals.
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Functional data
Tables detailing the individual energy contributions for each component used to optimise the UW12 functionals for all datasets and molecules included in the paper. In addition to calculated energies for the final self-consistent functionals and a summary of functional coefficients.