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Substantial Errors from Time-Dependent Density Functional Theory for the Calculation of Excited States of Large π Systems



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A warning to TDDFT users: Unexpected failures of the popular time-dependent DFT (TDDFT) method for the π→π* excited states (see figure) of large aromatic molecules are reported. A very probable reason for this behaviour is the underestimated interaction of important ionic components in the corresponding La-state wavefunctions with current standard functionals.