Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
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Jacquemin, Denis; Perpète, Eric A.; Scalmani, Giovanni; Frisch, Michael J.; Kobayashi, Rika; Adamo, Carlo
Description
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]
Collections | ANU Research Publications |
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Date published: | 2007-10-26 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/16406 |
Source: | The Journal of Chemical Physics |
DOI: | 10.1063/1.2715573 |
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01_Jacquemin_Assessment_of_the_efficiency_2007.pdf | Published Version | 210.48 kB | Adobe PDF | ![]() |
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