Molecular properties of excited electronic state: Formalism, implementation, and applications of analytical second energy derivatives within the framework of the time-dependent density functional theory/molecular mechanics

Journal of Chemical Physics

Volumn 140, Issue 18, 2014, Pages

  Zeng, Qiao ^a   Liu, Jie ^b   Liang, Wan Zhen ^a  

^a XIAMEN UNIVERSITY   (China)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMOPHORES; EXCITED STATES; HYDROGEN BONDS; NUMERICAL METHODS; PROTEINS; QUANTUM THEORY;

ADIABATIC EXCITATION ENERGIES; EXCITED ELECTRONIC STATE; HARMONIC VIBRATIONAL FREQUENCIES; HYDROGEN BOND INTERACTION; NUMERICAL IMPLEMENTATION; QUANTUM MECHANICAL METHOD; RED FLUORESCENT PROTEINS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

COMPUTATIONAL EFFICIENCY;

EID: 84904812215     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4863563     Document Type: Article

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