A comparative study of the performance of some density functionals for vibronic spectra
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DOI: 10.1007/s12039-017-1309-z
Abstract: Computed vibronic spectra of four molecules, tetracene, octatetraene, anthracene and pyrene are compared to the experimental spectra with a view to determine the functional that can give the best description. Using a statistical analysis, it… read more here.
Keywords: study performance; comparative study; performance density; functionals vibronic ... See more keywords