Diabatic couplings for charge recombination via Boys localization and spin-flip configuration interaction singles

Journal of Chemical Physics

Volumn 135, Issue 4, 2011, Pages

  Alguire, Ethan ^a   Subotnik, Joseph E ^a  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; ADIABATIC STATE; BLACK BOXES; CHARGE RECOMBINATIONS; CONDON APPROXIMATION; CONFIGURATION INTERACTION SINGLES; DIABATIC COUPLINGS; DIABATIC STATE; ELECTRONIC GROUND STATE; ELECTRONIC STRUCTURE THEORY; IN-VACUUM; MODEL PROBLEMS; MODEL SYSTEM; SPIN-FLIP; STRAIGHTFORWARD TECHNIQUES; WATER MOLECULE;

CHARGE TRANSFER; ELECTRONIC STRUCTURE; ION EXCHANGE; QUANTUM CHEMISTRY;

COUPLINGS;

EID: 79961078756     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3615493     Document Type: Article

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