Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.

ABSTRACT: For multireference systems, Kohn-Sham density functional theory (KS-DFT) with the conventional exchange-correlation functionals can yield qualitative failures. Recently, thermally-assisted-occupation density functional theory (TAO-DFT) [Chai, J.-D. J. Chem. Phys. 2012, 136, 154104] has been developed to address this challenge. In this work, to greatly improve the performance of the conventional density functional approximation (DFA), global hybrid (GH), and range-separated hybrid (RSH) functionals in TAO-DFT, we propose the reoptimized B97-type DFA, GH, and RSH functionals with the D4 dispersion corrections in TAO-DFT, yielding TAO-B97-D4, TAO-B97X-D4, and TAO-ωB97X-D4, respectively, wherein a newly proposed analytical parametrization of the optimal system-independent fictiti

SUBMITTER: Li S 

PROVIDER: S-EPMC12529923 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature