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A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) by Takeshi Yanai; David P Tew; Nicholas C Handy is a Physics and Astronomy article available to read on EtoBox.

What is A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) about?

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.

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Author

Takeshi Yanai; David P Tew; Nicholas C Handy

Publisher

Elsevier BV

Published

2004

Language

EN

Field

Physics and Astronomy (Physical Sciences)