Becke B3LYP

B3LYP, Becke3LYP Becke 3 term with Lee, Yang, Pan-exchange Hybrid... 

Hartree-Fock MO approach, the minimization of energy should provide the most accurate description of the electronic field. The mathematical problem is to define each of the terms, with being the most challenging. The formulation carmot be done exactly, but various approaches have been developed and calibrated by comparison with experimental data. The methods used most frequently by chemists were developed by A. D. Becke. " This approach is often called the B3LYP method. The computations can be done with... 

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

B3LYP Becke s three-parameter hybrid exchange and the nonlocal... 

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.

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

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. 

Three density functional theories (DFT), namely LDA, BLYP, and B3LYP, are included in this section. The simplest is the local spin density functional LDA (in the SVWN implementation), which uses the Slater exchange functional [59] and the Vosko, Wilk and Nusair [60] correlation functional. The BLYP functional uses the Becke 1988 exchange... 

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 ... 

---