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2nd Edition of

Chemistry World Conference

June 13-14, 2022 | Rome, Italy

Chemistry 2022

Parametrization of B3LYP method based on an optimal tuning OT procedure

Speaker at Chemistry World Conference 2022 -  Angyang Yu
Independent Researcher and Consultant, China
Title : Parametrization of B3LYP method based on an optimal tuning OT procedure

Abstract:

The B3LYP hybrid density functional has been used for decades but its three empirical parameters still deserve attention and investigation. In my own work, the original Becke’s three-parameter method have been reoptimized according to an optimally tuned (OT) procedure.[1] Using these three rigorously optimized parameters, B3LYP does show better performance in predicting molecular properties than previous density functionals. This state-of-the-art B3LYP method with these newly optimized parameters is expected to have wide applications in computational chemistry and molecular reaction dynamics in the near future.

Keywords: B3LYP; optimal tuning (OT) procedure; density functional; molecular properties.

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