Reconciling TD‐DFT and CASPT2 electronic structure methods for describing the photophysics of DNA
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DOI: 10.1111/php.13922
Abstract: Time‐dependent density functional theory (TD‐DFT) and multiconfigurational second‐order perturbation theory (CASPT2) are two of the most widely used methods to investigate photoinduced dynamics in DNA‐based systems. These methods sometimes give diverse dynamics in physiological environments… read more here.
Keywords: structure methods; energy; dft; dft caspt2 ... See more keywords