First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

Journal of Chemical Physics

Volumn 141, Issue 24, 2014, Pages

  Li, Zhendong ^a   Suo, Bingbing ^a   Liu, Wenjian ^a  

^a PEKING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; QUANTUM CHEMISTRY;

DIRECT ALGORITHMS; ELECTRONICALLY EXCITED STATE; INTERNAL CONVERSIONS; LAGRANGIAN FORMALISM; NON-ADIABATIC DYNAMICS; NONADIABATIC COUPLING MATRIX ELEMENTS; PILOT APPLICATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

EXCITED STATES;

EID: 84919918312     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4903986     Document Type: Article

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