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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.