Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 24

The second rung in “Jacob's ladder” of density functionals is the GGA. The variables in this kind of functionals are local spin density and its gradient. Therefore, there are no analytic expressions for both exchange functionals and correlation functionals of GGA density functionals. The first successful GGA density functional for chemical calculation was Becke–Lee–Yang–Parr hybrid DFT functional (BLYP) [41, 42]. Thereinto, B was Becke88 exchange functional, while LYP was Lee–Yang–Parr correlation functional. Around 2000, the commonly used GGA functionals in computational organometallic chemistry are the Perdew–Burke–Ernzerh (PBE) and BP86 functionals [43, 44]. Although these functionals are seldom used at present, many of popular functionals are developed on the basis of these functionals.