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• W2046625659 abstract "B3LYP is the most famous hybrid density functional theory model, which includes Hartree–Fock exchange, local exchange, gradient exchange correction, local correlation, and gradient correlation correction. Historically, the relative weight of each component in B3LYP, which is controlled by three empirical parameters (a0, ax, ac), has not been optimized. In this work, we perform global optimization against accurate experimental reference, optimal empirical parameters, and the better version of B3LYP are obtained and denoted as OpB3LYP. The performance of OpB3LYP is widely tested over many species and chemical properties, the results show that the computational accuracy is significantly improved as compared to original B3LYP and the serious size dependence of B3LYP is remarkably overcome by the employment of OpB3LYP. The comparative assessment of OpB3LYP and other prevalent functionals indicates that OpB3LYP is a promising functional for large molecules. © 2015 Wiley Periodicals, Inc." @default.
• W2046625659 created "2016-06-24" @default.
• W2046625659 creator A5055105861 @default.
• W2046625659 date "2015-02-07" @default.
• W2046625659 modified "2023-09-29" @default.
• W2046625659 title "Can B3LYP be improved by optimization of the proportions of exchange and correlation functionals?" @default.
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• W2046625659 doi "https://doi.org/10.1002/qua.24876" @default.
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