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Becke exchange functionals

DFl BLYP Becke exchange functional (Slater exchange plus correction involving the gradient of electron density) (21). Lee, Yang, Parr correlation functioned with local and non-local (gradient-dependent) terms (22). [Pg.192]

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. [Pg.10]

BLYP Becke exchange functional and Lee-Yang-Parr correlation functional... [Pg.374]

BP86 Becke exchange functional with gradient corrections of Perdew... [Pg.374]

BVWN Becke exchange functional and Vosko, Wolk, Nusair correlation... [Pg.374]

See other pages where Becke exchange functionals is mentioned: [Pg.341]    [Pg.268]    [Pg.272]    [Pg.214]    [Pg.403]    [Pg.109]    [Pg.549]    [Pg.254]    [Pg.304]    [Pg.203]    [Pg.102]    [Pg.206]    [Pg.209]    [Pg.1166]    [Pg.261]    [Pg.342]    [Pg.17]    [Pg.78]    [Pg.54]    [Pg.374]    [Pg.2270]   
See also in sourсe #XX -- [ Pg.296 , Pg.539 ]

See also in sourсe #XX -- [ Pg.42 ]



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