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Profiles of the S1 potential energy surface of the Nile Red dye along the rotational coordinate of the amino group are computed using time‐dependent density functional theory (TDDFT) and XMCQDPT2/CASSCF. The calculated profiles exhibit two minima corresponding to a planar locally excited (LE) state and a twisted intramolecular charge transfer (TICT) state. The profiles calculated by time‐dependent...
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