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Assessment of the efficiency of long-range corrected functionals for some properties of large compounds

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


Using the long-range correction (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 a series of properties that are known to be poorly reproduced by standard functionals: Bond length alternation of pi-conjugated polymers, polarizabilities of delocalized chains, and electronic spectra of extended dyes. For each of these...[Show more]

CollectionsANU Research Publications
Date published: 2007-10-26
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.2715573


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