title: Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: a systematic assessment for polydiacetylene and polybutatriene oligomers.
abstract: The long-range correction (LC) for treating electron exchange in density functional theory, combined with the Becke-Lee-Yang-Parr (BLYP) exchange-correlation functional, was used to determine (hyper)polarizabilities of polydiacetylene/polybutatriene oligomers. In comparison with coupled-cluster calculations including single and double excitations as well as a perturbative treatment of triple excitations, our values indicate that the tendency of conventional functionals to result in a catastrophic overshoot for these properties is alleviated but not eliminated. No clear-cut preference for LC-BLYP over Hartree-Fock values is obtained. This analysis is consistent with the calculations of Sekino et al. [J. Chem. Phys. 126, 014107 (2007)] on polyacetylene and molecular hydrogen oligomers. Thus, the performance of LC-BLYP with regard to (hyper)polarizabilities of quasilinear conjugated systems is now well characterized.
authors: Department of Chemistry & Biochemistry, University of California, Santa Barbara, CA 93106-9510, USA.
authors: Bernard
authors: B
authors: Kirtman
authors: Sean
authors: S
authors: Bonness
authors: Alejandro
authors: A
authors: Ramirez-Solis
authors: Benoit
authors: B
authors: Champagne
authors: Hironori
authors: H
authors: Matsumoto
authors: Hideo
authors: H
authors: Sekino