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B3LYP, as implemented in the GAUSSIAN 92 program (M.J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, USA), is a combination of the Slater exchange, the Hartree-Fock exchange, the exchange gradient correction of Becke (A.D. Becke, Phys. Rev., A 38 (1988) 3098), the local correlation functional of Vosko, Wilk and Nusair (VWN) (S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys., 58 (1980) 1200) and the gradient-corrected correlation functional of Lee, Yang and Parr (LYP) (C. Lee, W. Yang, R.G. Parr Phys., Rev. B, 37 (1988) 785). It was proposed by Becke (A.D. Becke, J. Chem. Phys., 98 (1993) 5648), who used however different functionals to determine the mixing coefficients.
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Frisch, M.J.1
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4
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