Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

Journal of Chemical Physics

Volumn 135, Issue 18, 2011, Pages

  Liu, Jie ^a   Liang, Wanzhen ^a,b  

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

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

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL APPROACH; FUNDAMENTAL FREQUENCIES; HARMONIC FREQUENCY; HARMONIC VIBRATIONAL FREQUENCIES; NUMERICAL TESTS; OSCILLATOR STRENGTHS; OSCILLATOR-STRENGTH SUM RULE; PHYSICAL QUANTITIES; ROOT-MEAN SQUARE ERRORS; SCALE FACTOR; TIME DEPENDENT DENSITY FUNCTIONAL THEORY;

DENSITY FUNCTIONAL THEORY; GROUND STATE; HARMONIC ANALYSIS; OPTIMIZATION;

EXCITED STATES;

BENZENE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; TIME;

BENZENE; QUANTUM THEORY; TIME FACTORS;

EID: 81155148626     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3659312     Document Type: Article

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