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Perdew-Becke-Ernzerhof

Calculations of the full manifold of the electronic states spanned by these configurations have been done on structures obtained from DFT geometry optimizations using the Perdew-Becke-Ernzerhof (PBE) functional [119, 120], empirical van der Waals corrections [121] for the DFT energy, the scalar relativistic zero-order regular approximation (ZORA) [122], and the scalar relativistically recontracted (SARC) [123] version of the def2-TZVP basis set [124]. [Pg.177]

Nowadays, the most popular (and most reliable) GGAs are PBE (denoting the parameter-free functional proposed in 1996 by Perdew, Burke and Ernzerhof ) and B88LYP (denoting the combination of Becke s 1988 one-parameter exchange functional B88 ° with... [Pg.380]

See other pages where Perdew-Becke-Ernzerhof is mentioned: [Pg.137]    [Pg.419]    [Pg.137]    [Pg.419]    [Pg.181]    [Pg.32]    [Pg.91]    [Pg.4]    [Pg.697]    [Pg.296]    [Pg.104]    [Pg.240]    [Pg.237]    [Pg.101]    [Pg.169]    [Pg.123]    [Pg.47]    [Pg.70]    [Pg.76]    [Pg.242]    [Pg.48]    [Pg.160]    [Pg.109]    [Pg.343]   
See also in sourсe #XX -- [ Pg.117 , Pg.123 ]



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