For calculations I rom B3LYP theory, one must correct for zero point [Pg.330]

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

B3LYP (Becke 3 tenn, Lee Yang, Parr), 44, 360. See also Density functional theory [Pg.371]

Hartree-Fock MO approach, the minimization of energy should provide the most accurate description of the electronic field. The mathematical problem is to define each of the terms, with being the most challenging. The formulation carmot be done exactly, but various approaches have been developed and calibrated by comparison with experimental data. The methods used most frequently by chemists were developed by A. D. Becke. " This approach is often called the B3LYP method. The computations can be done with [Pg.59]

See also in sourсe #XX -- [ Pg.0 ]

See also in sourсe #XX -- [ Pg.154 , Pg.156 ]

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