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

Grimme Stefan | Zendy; Parac Maja | Zendy

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

Author(s) -

Grimme Stefan,

Parac Maja

Publication year - 2003

Publication title -

chemphyschem

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.016

H-Index - 140

eISSN - 1439-7641

pISSN - 1439-4235

DOI - 10.1002/cphc.200390047

Subject(s) - time dependent density functional theory , excited state , density functional theory , wave function , ionic bonding , molecule , computational chemistry , physics , chemistry , statistical physics , atomic physics , chemical physics , materials science , quantum mechanics , ion

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 L a ‐state wavefunctions with current standard functionals.

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