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Keywords:

  • arenes;
  • density functional calculations;
  • excited states
Thumbnail image of graphical abstract

A warning to TDDFT users: Unexpected failures of the popular time-dependent DFT (TDDFT) method for the π[RIGHTWARDS ARROW]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.