Читать книгу Computational Methods in Organometallic Catalysis - Yu Lan - Страница 26

The fourth rung in “Jacob's ladder” of density functionals is hybrid‐GGA and hybrid‐meta‐GGA. This kind of functionals are the most popular functional in computational chemistry currently, into which HF exchange is introduced. In the field of computational organometallic chemistry, the commonly used hybrid‐GGA functionals involves B3LYP [42, 48], B97 [49], O3LYP [50], PBE0 [51], mPW1PW [52], X3LYP [53], etc.; the commonly used hybrid‐meta‐GGA functionals involves M05, M05‐2X, M06, M06‐HF, M06‐2X, TPSSh, MPW1K, etc. [46, 54–58].

Undoubtedly, B3LYP is the most widely used functional in computational chemistry, which combines exact HF exchange with Becke's gradient‐corrected exchange, the LYP correlation functional, and VWN for the local correlation terms, as the following function:

According to Becke's parametrization against the G1 database, a₀, a_x, and a_c are taken as 0.20, 0.72, and 0.81, respectively.