Substantial errors from time-dependent density functional theory for the calculation of excited states of large π systems

ChemPhysChem

Volumn 4, Issue 3, 2003, Pages 292-295

  Grimme, Stefan ^a   Parac, Maja ^a  

^a UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

Arenes; Density functional calculations; Excited states

Indexed keywords

AROMATIC COMPOUNDS; EXCITED STATES;

ARENES; AROMATIC MOLECULES; FUNCTIONALS; IONIC COMPONENT; SUBSTANTIAL ERRORS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DFT; UNEXPECTED FAILURES;

DENSITY FUNCTIONAL THEORY;

POLYCYCLIC AROMATIC HYDROCARBON;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL COMPOSITION; COMPLEX FORMATION; MOLECULAR RECOGNITION; QUANTUM CHEMISTRY; THEORY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EID: 0037451468     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200390047     Document Type: Article

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