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

2025/09/29 by Shaozhi Li, Jeng‐Da Chai · 1 voice
Engineering · Earth and Planetary Sciences · #Heat Transfer and Boiling Studies #Meteorological Phenomena and Simulations #Spacecraft and Cryogenic Technologies

paper · doi:10.1021/acs.jctc.5c01037

openalex publication_date 2025/09/29 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/17

Abstract

, and long-range charge-transfer excitations. Overall, KS-ωB97X-D4 yields high accuracy for the properties (e.g., thermochemistry, kinetics, and noncovalent interactions) of single-reference systems, while TAO-ωB97X-D4, which achieves reasonably good performance for both single-reference and multireference systems, is preferable for general applications.

Citations

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Discussions

• Q-Chem 6.4 includes new B97-type functionals for TAO-DFT! Read this paper from developers Shaozhi Li and Jeng-Da Chai, where they develop methods that perform well for both single- and multi-reference [bsky, 0 points, 0 comments]