Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: Treatment of exact exchange and role of correlation

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Champagne, Benòt ^a   Bulat, Felipe A ^b   Yang, Weitao ^b   Bonness, Sean ^c   Kirtman, Bernard ^c  

^a UNIVERSITY OF NAMUR   (Belgium)

^b DUKE UNIVERSITY   (United States)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR PHYSICS; OPTIMIZATION; ORBITS; POLARIZATION; PROBABILITY DENSITY FUNCTION;

ELECTRON CORRELATION; FINITE-BASIS-SET HARTREE-FOCK ENERGIES; NONLINEAR ELECTRIC FIELD;

ORGANIC POLYMERS;

EID: 33845344728     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2388262     Document Type: Article

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