Lee-Yang-Parr 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.

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

We have applied conditions (50) and (51) to the Lee-Yang-Parr functional (LYP), to the Wilson-Levy functional (WL), and to Perdew-Burke-Ernzerhof functional (PBE). The results are presented in Table II. As far as the value of Ec<2)[n] is concerned, all three functionals give numbers close to the theoretically-calculated value. Unfortunately, the functionals do not have the correct functional... 

Becke s three parameters Lee, Yang, Parr functional Complete Active Space Perturbation Theory 2nd Order Complete Active Space SCF Coupled Cluster Single Double CCSD (Triple)... 

B 3 LYP Becke (three-parameter)-Lee-Yang-Parr (functional)... 

Among the methods that calculate the species electronic structure, DPT has gained an important position. Specifically, the Becke exchange functional [43] coupled with the Lee-Yang-Parr functional [44], which is widely known as B3LYP, is often used because it was one of the first to allow calculations for large molecules. 

B3LYP Becke 3-parameter Lee-Yang-Parr functional... 

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) ... 

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 ... 

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