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Density functionals SVWN functional

Andzelm and Wimmer, 1992, published one of the first comprehensive studies on the performance of approximate density functional theory in which optimized molecular geometries were reported. These authors computed the geometries of several organic species containing the atoms C, N, O, H, and F at the local SVWN level, using a polarized double-zeta basis set optimized for LDA computations. Some trends have been discerned... [Pg.135]

Three density functional theories (DFT), namely LDA, BLYP, and B3LYP, are included in this section. The simplest is the local spin density functional LDA (in the SVWN implementation), which uses the Slater exchange functional [59] and the Vosko, Wilk and Nusair [60] correlation functional. The BLYP functional uses the Becke 1988 exchange... [Pg.88]

SVWN Model. (Slater, Vosko, Wilk, Nusair) A Density Functional Model which involves the Local Density Approximation. [Pg.769]


See other pages where Density functionals SVWN functional is mentioned: [Pg.288]    [Pg.146]    [Pg.148]    [Pg.162]    [Pg.171]    [Pg.183]    [Pg.195]    [Pg.198]    [Pg.200]    [Pg.204]    [Pg.205]    [Pg.210]    [Pg.237]    [Pg.243]    [Pg.247]    [Pg.257]    [Pg.262]    [Pg.266]    [Pg.120]    [Pg.569]    [Pg.120]    [Pg.130]    [Pg.132]    [Pg.146]    [Pg.155]    [Pg.167]    [Pg.176]    [Pg.179]    [Pg.182]    [Pg.184]    [Pg.188]    [Pg.189]    [Pg.191]    [Pg.194]    [Pg.223]    [Pg.229]    [Pg.233]    [Pg.237]    [Pg.248]    [Pg.252]    [Pg.180]    [Pg.181]    [Pg.462]    [Pg.499]    [Pg.341]    [Pg.288]    [Pg.109]   
See also in sourсe #XX -- [ Pg.180 , Pg.182 ]




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SVWN functional

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