Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer

Journal of Chemical Physics

Volumn 136, Issue 11, 2012, Pages

  Lacivita, Valentina ^a   Rrat, Michel ^b   Orlando, Roberto ^a   Ferrero, Mauro ^b   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; COUPLED CLUSTERS; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; EQUILIBRIUM GEOMETRIES; EXACT EXCHANGE; FINITE CHAINS; FUNCTIONALS; GRADIENT-CORRECTED; HARTREE-FOCK; HYPER-POLARIZABILITY; INFINITE CHAINS; MOLLER-PLESSET; OLIGOMER CHAINS; POLARIZABILITIES; RECIPROCAL SPACE; SECOND HYPERPOLARIZABILITIES; TOTAL ENERGY;

ACETYLENE; ENERGY GAP; OLIGOMERS; OPTICAL PROPERTIES; POLARIZATION; POLYMERS; QUANTUM CHEMISTRY;

HAMILTONIANS;

EID: 84859252013     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3690457     Document Type: Article

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