Exchange-correlation functional B3LYP

In this study of the 3d metal oxides (ScO - ZnO) the popular hybrid functional B3LYP was used. The Gaussian 94 [20] and Gaussian 98 [21] programs were used. In these, the B3LYP exchange-correlation functional is of the form [22] ... 

Our DFT calculations employ the B3LYP exchange-correlation functional and Pople 6-3IG basis set along with the LANL2DZ effective core potential... 

FF/DFT and SOS/TDDFT calculations have been carried out to investigate the static first hyperpolarizability of two-dimensional A-ti-D-ji-A carbazole-core chromophores. For both approaches, the B3LYP exchange-correlation functional has been employed in combination with the 6-3IG basis set. In particular, they have concluded that carbazole heterocycles containing five heteroatoms are strong auxiliary electron donors and lead to larger first... 

In the absence of experimental data for SE anih it could be of interest to carry out calculations relying on a reference theoretical method to predict excitation energies. EOM-CCSD gas-phase excitation energies for the MOx syn- and flwh-isomers are also reported in Table 4. The EOM-CCSD results indicate that DFT, in particular, the B3LYP exchange-correlation functional, underestimates SE anti- However, the difference between EOM-CCSD (2,258 cm = 0.28 eV) and BHandHLYP (1,726 cm = 0.21 eV) calculations is quite small (0.07 eV). 

In recent years, density functional theory (see Density Functional Applications) has proved to be an extremely useful method in computational chemistryAlthough the method cannot be extended in a systemic manner to improve accuracy as is possible for conventional ab initio theory, extensive testing has shown that the method is at least equal to MP2/6-31G(d) in accuracy. In the future, it is anticipated that an increasing number of publications in the area of boron hydrides and carboranes will make use of density functional theory, particularly with the B3LYP exchange/correlation functionals, which have been shown to be outstanding. 

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