Luís Pinto da Silva and Joaquim C. G. Esteves da Silva Analysis of the performance of DFT functionals in the study of light emission by oxyluciferin analogs International Journal of Quantum Chemistry 113
TD-DFT methodologies have been very popular in the study of firefly bioluminescence. In this study, several DFT functionals are benchmarked for their accuracy in the calculation of the emission energies of two oxyluciferin analogues. Within the selected framework, OLYP and HCTH emerge as the most accurate functionals. For the contrary, the results for the popular H-GGA functionals indicate that they are not the best choice for the study of this type of system.
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