Lee-Yang-Parr correlation

B3LYP Becke-style 3-Parameter Density Functional Theory Through 2nd derivatives (using the Lee-Yang-Parr correlation functional) ... 

Scheme 7.1 Isodesmic equation for the conversion of methane and propane into ethane (the abbreviation for the theoretical method, B3LYP/6-31 G(d), indicates the use of Becke s three-parameter hybrid exchange functional with the Lee-Yang-Parr correlation functional and a double-f Pople-type split valence basis set with one set of d-type polarization functions).

Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional Bond shortening index Bird index... 

A useful development has been the hybridization of molecular orbital theory and density functional theory.46 The latter uses a relatively simple equation to estimate the electron correlation as a function of the electronic density. With the electronic density described by the basis sets discussed above, a quicker approximation for electron correlation can be attained. There are numerous exchange and correlation functional pairs, but a commonly used set is the Becke 3-parameter exchange functional and the Lee-Yang-Parr correlation functional.47-43 This approximation for electron exchange and correlation is simply designated B3LYP in Gaussian 98 46... 

B3LYP Beck s three-parameter exchange functional with Lee-Yang-Parr correlation CAMD Computer-aided molecular design... 

These results give a flavor of the performances of the different functionals with respect to this set of covalently bonded molecules, and can be considered as a starting point for a deeper discussion about chemical applications. From these data, it is quite apparent that the PBE functional performs as well as more empirical DFT approaches, like the BLYP model (Becke 88 exhange [14] and Lee-Yang-Parr correlation [19]). 

B3LYP DFT method, Becke 3-parameter hybrid exchange with the Lee-Yang-Parr correlation functional DFT density functional theory... 

DFl BLYP Becke exchange functional (Slater exchange plus correction involving the gradient of electron density) (21). Lee, Yang, Parr correlation functioned with local and non-local (gradient-dependent) terms (22). 

Becke three-parameter exchange functional (B3) and the Lee-Yang-Parr correlation functional (LYP), A.D. Becke, J. Chem. Phys., 98 (1993) 5648 C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37 (1988) 785. Also, see R.H. Hertwig and W. Koch, Chem. Phys. Lett., 268 (1997) 345, concerning the various implementations of B3LYP. 

B3LYP three-parameter Becke exchange, Lee-Yang-Parr correlation... 

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