Analytic energy gradients for constrained DFT-configuration interaction

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Kaduk, Benjamin ^a   Tsuchimochi, Takashi ^a   Van Voorhis, Troy ^a  

^a MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC EXCITATION; ELECTRONIC STRUCTURE; EXCITED STATES; GEOMETRY; MOLECULAR DYNAMICS; REACTION KINETICS;

CONFIGURATION INTERACTION SINGLES; CONICAL INTERSECTION; ELECTRONIC EXCITED STATE; ELECTRONIC STRUCTURE THEORY; EXCITED ELECTRONIC STATE; GEOMETRY OPTIMIZATION; GROUND-STATE ENERGIES; NUCLEAR CONFIGURATION;

QUANTUM CHEMISTRY;

ALGORITHM; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ENERGY TRANSFER;

ALGORITHMS; COMPUTER SIMULATION; ENERGY TRANSFER; MODELS, CHEMICAL; MODELS, MOLECULAR;

EID: 84904801136     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4862497     Document Type: Article

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