Analytical derivative techniques for TDDFT excited-state properties: Theory and application

Science China Chemistry

Volumn 57, Issue 1, 2014, Pages 48-57

  Chen, Danping ^a   Liu, Jie ^b   Ma, Huili ^c   Zeng, Qiao ^a   Liang, Wanzhen ^a  

^a XIAMEN UNIVERSITY   (China)

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

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

Author keywords

analytical energy derivatives; IR Raman intensities; molecular excited state properties; molecular Hessian; the time dependent density functional theory

Indexed keywords

COMPUTATIONAL ACCURACY; ENERGY DERIVATIVES; EXCITED-STATE PROPERTIES; LOW COMPUTATIONAL COMPLEXITY; MOLECULAR HESSIAN; NUMERICAL CALCULATION; RESONANCE RAMAN SPECTROSCOPY; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

ABSORPTION SPECTROSCOPY; COMPUTATIONAL EFFICIENCY; DENSITY FUNCTIONAL THEORY;

EXCITED STATES;

EID: 84891832250     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-013-5006-6     Document Type: Article

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