Relationship between long-range charge-transfer excitation energy error and integer discontinuity in Kohn-Sham theory

Journal of Chemical Physics

Volumn 119, Issue 24, 2003, Pages 12697-12699

  Tozer, David J ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ATOMS; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; ELECTROSTATICS; ERRORS; GROUND STATE; MOLECULES; PROBABILITY DENSITY FUNCTION;

ACCEPTOR MOLECULES; DONOR MOLECULES; ELECTROSTATIC INTERACTION; KOHN-SHAM THEORY; LONG RANGE CHARGE TRANSFER EXCITATION ENERGY; ORBITAL EXCHANGE;

CHARGE TRANSFER;

EID: 0942279182     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1633756     Document Type: Article

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