An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings

Journal of Chemical Physics

Volumn 138, Issue 5, 2013, Pages

  Pavanello, Michele ^a   Van Voorhis, Troy ^b   Visscher, Lucas ^c   Neugebauer, Johannes ^d  

^a RUTGERS UNIVERSITY   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^c VU UNIVERSITY AMSTERDAM   (Netherlands)

^d UNIVERSITY OF MÜNSTER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

BOUND MOLECULES; CHARGE-TRANSFER EXCITATIONS; COUPLED-CLUSTER CALCULATIONS; DIABATIC COUPLINGS; ELECTRONIC EXCITATION; FROZEN DENSITY; INTERMOLECULAR SEPARATIONS; LINEAR SCALING METHOD; MATRIX ELEMENTS; MOLECULAR CLUSTERS; NUMERICAL EXAMPLE; PARTITIONING TECHNIQUES; QUANTUM MECHANICAL METHOD;

CHARGE TRANSFER; ELECTRONIC STRUCTURE; HAMILTONIANS; MOLECULAR ELECTRONICS; MOLECULES;

DENSITY FUNCTIONAL THEORY;

EID: 84873686098     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4789418     Document Type: Article

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