Failure of density-functional theory and time-dependent density-functional theory for large extended π systems

Journal of Chemical Physics

Volumn 117, Issue 12, 2002, Pages 5543-5549

  Cai, Zheng Li ^a   Sendt, Karina ^a   Reimers, Jeffrey R ^a  

^a UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; ELECTRONS; GROUND STATE; MOLECULAR DYNAMICS; MOLECULES; OLIGOMERS; POLYACETYLENES; SET THEORY; TWO DIMENSIONAL;

DENSITY FUNCTIONAL THEORY; MOLECULAR EXCITED STATES; MOLECULAR ORBITAL; OLIGOPORPHYRINS; POLYACETYLENE FRAGMENTS; SOFTWARE PACKAGE GAUSSIAN 98; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TWO DIMENSIONAL CONJUGATED SYSTEMS;

PROBABILITY DENSITY FUNCTION;

EID: 0037159069     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1501131     Document Type: Article

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