Lee-Yang-Parr

Becke-Lee-Yang-Parr gradient-corrected functional for use with... 

BLYP Becke correlation functional with Lee, Yang, Parr exchange Gradient-corrected... 

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

Table4.4 Spectroscopic properties for Au2 q= -1,0, + 1) using ab-initio (Hartree Fock, HF, second-order Moller-Plesset, MP2, and coupled cluster, CCSD(T)) and DFT (local spin-density approximation, LSDA, Perdew-Wang CCA, PW91, and Becke three-parameter Lee-Yang-Parr functional, B3LYP) methods at the RPPA level of theory.

The keyword for a given density-functional method is formed by concatenating the symbols for its exchange and correlation functionals. For example, combining the Becke three-term (B3) exchange functional with the Lee-Yang-Parr (LYP) correlation functional leads to the popular B3LYP density functional method. 

Aside from the well-known LDA (local density approximation (26, 27) BLYP (Becke-Lee-Yang-Parr (28, 29)) and B3LYP (29, 30) functionals, we considered the more recent B97-1 functional (which is a reparametrization (31) of Becke s 1997 hybrid functional), the B97-2 functional (32) (a variation of B97-1 which includes a kinetic energy density term), and the HCTH-407 (33) functional of Boese and Handy (arguably the best GGA functional in existence at the time of writing). The rationale behind the Wlc (Weizmann-1 cheap) approach is extensively discussed elsewhere. (34,35) For the sake of self-containedness of the paper, we briefly summarize the steps involved for the specific system discussed here ... 

Becke-Lee-Yang-Parr Model. See BLYP Model, B3LYP Model. 

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).

In this paper, we consider results of calculations performed in the framework of the hybrid Becke-Lee-Yang-Parr density functional method (B3LYP)... 

Hybrid DFT with Becke-3-Lee-Yang-Parr functional Ding et al., Ref. 102. /High-resolution infrared spectroscopy Maki, Ref. 111. 

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