A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Yanai, T., Tew, D. P, & Handy, N. C Chemical Physics Letters, 393(1–3):51–57, 2004. ISBN: 0009-2614![A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) [link]](https://bibbase.org/img/filetypes/link.svg "link")
Paper doi abstract bibtex A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al. [J. Chem. Phys., in press]. We demonstrate that CAM-B3LYP yields atomization energies of similar quality to those from B3LYP, while also performing well for charge transfer excitations in a dipeptide model, which B3LYP underestimates enormously. The CAM-B3LYP functional comprises of 0.19 Hartree–Fock (HF) plus 0.81 Becke 1988 (B88) exchange interaction at short-range, and 0.65 HF plus 0.35 B88 at long-range. The intermediate region is smoothly described through the standard error function with parameter 0.33.
@article{yanai_new_2004,
title = {A new hybrid exchange–correlation functional using the {Coulomb}-attenuating method ({CAM}-{B3LYP})},
volume = {393},
url = {http://www.sciencedirect.com/science/article/pii/S0009261404008620},
doi = {http://dx.doi.org/10.1016/j.cplett.2004.06.011},
abstract = {A new hybrid exchange–correlation functional named CAM-B3LYP is proposed. It combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al. [J. Chem. Phys., in press]. We demonstrate that CAM-B3LYP yields atomization energies of similar quality to those from B3LYP, while also performing well for charge transfer excitations in a dipeptide model, which B3LYP underestimates enormously. The CAM-B3LYP functional comprises of 0.19 Hartree–Fock (HF) plus 0.81 Becke 1988 (B88) exchange interaction at short-range, and 0.65 HF plus 0.35 B88 at long-range. The intermediate region is smoothly described through the standard error function with parameter 0.33.},
number = {1–3},
journal = {Chemical Physics Letters},
author = {Yanai, Takeshi and Tew, David P and Handy, Nicholas C},
year = {2004},
note = {ISBN: 0009-2614},
pages = {51--57},
}
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