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First hyperpolarizability of polymethineimine with long-range corrected functionals

Jacquemin, Denis; Perpète, Eric A.; Medved’, Miroslav; Scalmani, Giovanni; Frisch, Michael J.; Kobayashi, Rika; Adamo, Carlo


Using the long-range corrected (LC) density functional theory (DFT) scheme introduced by Iikura et al. [J. Chem. Phys. 115, 3540 (2001)] and the Coulomb-attenuating model (CAM-B3LYP) of Yanai et al. [Chem. Phys. Lett. 393, 51 (2004)], we have calculated the longitudinal dipole moments and static electronic first hyperpolarizabilities of increasingly long polymehtineimine oligomers. For comparison purposes Hartree-Fock (HF), Moller-Plesset perturbation theory (MP2), and conventional pure and...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2741246


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