BLYP functional combination

Typically in the literature, a complete specification of the exchange and correlation functionals is accomplished by concatenating the two acronyms in that order. Thus, for instance, a BLYP calculation combines Becke s GGA exchange with the GGA correlation functional of Lee, Yang, and Parr. 

Studies using the GGA- (BLYP) and hybrid- (HCTH, B3LYP, B97, B97-1) functionals combined with the Sadlej s basis set demonstrate that all considered functionals also lead to very reasonable dipole moments for a representative a set... 

The form of F(p, Vp) varies and often contains empirical parameters. F(p, Vp) is frequently termed a gradient or non-local correction, since the potential is computed not only as a funcion of the location but also as a function of the Laplacian of the charge density, Vp(r). Of course, even these nonlocal functionals are perfectly local in a mathematical sense. The development of nonlocal exchange functionals is dominated by Becke, who has published a number of increasingly refined mathematical expressions for F(p, Vp) since 1983 (B). Nonlocal correlation functionals have been proposed by Perdew (P), Lee, Yang, and Parr (LYP), and Perdew and Wang (PW). The most commonly used nonlocal functional combinations are BP, BLYP and BPW. Earlier correction schemes like the self-interaction correction by Stoll, PreuB, and Pavli-dou (SPP) have been found to be inferior to the gradient-corrected functionals in most cases and seldom appear in the literature. 

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