Constrained density functional theory based configuration interaction improves the prediction of reaction barrier heights

Journal of Chemical Physics

Volumn 130, Issue 3, 2009, Pages

  Wu, Qin ^a,b   Kaduk, Benjamin ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

^b BROOKHAVEN NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOM TRANSFERS; BARRIER HEIGHT (BH); BOND FORMING; CONFIGURATION INTERACTION (CIS); CONFIGURATION SPACES; DELOCALIZED STATES; DENSITY-FUNCTIONAL (DF); DFT METHODS; HAMILTONIAN; HYBRID FUNCTIONALS; HYDROGEN TRANSFERS; REACTION BARRIER HEIGHTS; REACTION BARRIERS; REACTION COORDINATE (RC); REACTION PATHS; TOTAL ENERGIES; TRANSITION STATE ENERGIES;

CHEMICAL REACTIONS; GRAFTING (CHEMICAL); HYDROGEN; PROGRAMMING THEORY; SCHOTTKY BARRIER DIODES; SYNTHESIS (CHEMICAL); WAVE FUNCTIONS;

DENSITY FUNCTIONAL THEORY;

EID: 58749098784     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3059784     Document Type: Article

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