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Exchange B3LYP

The calculated dipole moment is remarkably insensitive to the size of the basis set, once polarization functions have been included (i.e. at least aug-pc-1). Note that the LSDA value in this case is substantially better than the GGA functionals (BLYP, PBE and HCTH), i.e. this is a case where the theoretically poorer method provides better results than the more advanced gradient methods. Inclusion of exact exchange (B3LYP and PBEO) again improves the performance, and provides results very close to the experimental value, even with relatively small basis sets. [Pg.357]

B3LYP, Becke3LYP Becke 3 term with Lee, Yang, Pan-exchange Hybrid... [Pg.44]

B3LYP Becke s three-parameter hybrid exchange and the nonlocal... [Pg.105]

See other pages where Exchange B3LYP is mentioned: [Pg.189]    [Pg.274]    [Pg.283]    [Pg.10]    [Pg.102]    [Pg.149]    [Pg.189]    [Pg.283]    [Pg.361]    [Pg.223]    [Pg.176]    [Pg.145]    [Pg.324]    [Pg.371]    [Pg.68]    [Pg.210]    [Pg.211]    [Pg.189]    [Pg.274]    [Pg.283]    [Pg.10]    [Pg.102]    [Pg.149]    [Pg.189]    [Pg.283]    [Pg.361]    [Pg.223]    [Pg.176]    [Pg.145]    [Pg.324]    [Pg.371]    [Pg.68]    [Pg.210]    [Pg.211]    [Pg.156]    [Pg.328]    [Pg.119]    [Pg.275]    [Pg.188]    [Pg.270]    [Pg.102]    [Pg.36]    [Pg.49]    [Pg.99]    [Pg.107]    [Pg.107]    [Pg.108]    [Pg.108]    [Pg.141]    [Pg.149]    [Pg.151]    [Pg.157]    [Pg.161]    [Pg.162]    [Pg.175]    [Pg.180]    [Pg.183]    [Pg.186]    [Pg.187]    [Pg.191]    [Pg.200]    [Pg.201]    [Pg.204]    [Pg.205]    [Pg.207]   
See also in sourсe #XX -- [ Pg.181 ]



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B3LYP

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B3LYP exchange-correlation functional

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