Assessment of the efficiency of long-range corrected functionals for some properties of large compounds
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|
|Source:||The Journal of Chemical Physics|
|01_Jacquemin_Assessment_of_the_efficiency_2007.pdf||Published Version||210.48 kB||Adobe PDF|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.