BLYP and B3LYP functionals

Sclufi n Here are the results we obtained with the SVWN5, BLYP and B3LYP functionals, along with Tozer and Sosa s HP and MP2 results. All frequencies are scaled, and wt have limited our consideration to the frequencies of interest ... 

Hirata and Iwata, 1998, extended these studies to linear oligomers and an infinite linear hydrogen fluoride polymer. Also this study substantiates the applicability of the BLYP and B3LYP functionals, for which reasonable agreement with experiment has been found with respect to structure, binding energies and vibrational frequencies of the species explored. 

Time-dependent density functional theory (TDDFT) using different gradient-corrected density functionals, the BLYP and B3LYP functionals, and a hybrid DFT/HF approach based on the Perdew-Burke-Ernzenhofer exchange correlation functional (PBEIPBE) were recently applied to calculate vertical transitions to low-lying excited states of... 

The performance of various DFT methods resembles the FIF results. A restricted type determinant leads to an incorrect dissociation, while an unrestricted determinant has the energetically correct dissociation limit. Figure 11.12 shows the performance of restricted and unrestricted type determinants with the BLYP and B3LYP functionals. 

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