Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes

Journal of the American Chemical Society

Volumn 126, Issue 12, 2004, Pages 4007-4016

  Dreuw, Andreas ^a   Head Gordon, Martin ^b  

^a GOETHE UNIVERSITY   (Germany)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHARGE TRANSFER; CHLOROPHYLL; ERROR ANALYSIS; PROBABILITY DENSITY FUNCTION;

ELECTRON TRANSFER; EXCITATION ENERGIES;

BIOCHEMISTRY;

BACTERIOCHLORIN; BACTERIOCHLOROPHYLL; PORPHYRIN DERIVATIVE; SPHEROIDENE; UNCLASSIFIED DRUG; ZINC; ZINC BACTERIOCHLORIN;

ARTICLE; CHARGE TRANSFER EXCITED STATE; CORRELATION FUNCTION; DENSITY FUNCTIONAL THEORY; ELECTRICITY; ELECTRON TRANSPORT; ENERGY; ERROR; EXCHANGE CORRELATION FUNCTION; EXCITATION; EXCITATION ENERGY; HARTREE FOCK EXCHANGE; KOHN SHAM EXCHANGE; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

BACTERIOCHLOROPHYLLS; CAROTENOIDS; ELECTRON TRANSPORT; ENERGY TRANSFER; METALLOPORPHYRINS; MODELS, CHEMICAL; PHOTOSYNTHETIC REACTION CENTER COMPLEX PROTEINS; PORPHYRINS; PROTEOBACTERIA; SYSTEMS THEORY; TIME FACTORS;

EID: 1642335199     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja039556n     Document Type: Article

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