Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals

Journal of Chemical Physics

Volumn 129, Issue 2, 2008, Pages

  Song, Jong Won ^a   Watson, Mark A ^a,b   Sekino, Hideo ^b,c   Hirao, Kimihiko ^a,b  

^a UNIVERSITY OF TOKYO   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c TOYOHASHI UNIVERSITY OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; DISCRETE FOURIER TRANSFORMS; MOLECULAR ORBITALS; OPTICAL CORRELATION; OPTICAL PROPERTIES; ORGANIC COMPOUNDS; PROBABILITY DENSITY FUNCTION; SECURITY OF DATA; SILICON;

AMERICAN INSTITUTE OF PHYSICS (AIP); BOND LENGTH ALTERNATION (BLA); CCSD (T) CALCULATIONS; DELOCALIZATION; DENSITY-FUNCTIONAL THEORY (DFT); GAUSSIAN; HIGH QUALITY (HQ); HYBRID EXCHANGE; HYPERPOLARIZABILITIES; MOLECULAR GEOMETRIES; MOLECULAR ORBITAL (MO); NON LINEAR OPTICAL (NLO) PROPERTIES; NONLINEAR OPTICAL (NLO); OPTIMIZED GEOMETRIES; POLY YNES; POLYYNE; SCALING FACTORS; WAVE FUNCTION METHODS;

DENSITY FUNCTIONAL THEORY;

EID: 47249146423     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2936830     Document Type: Article

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