TY  - JOUR
TI  - A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
AU  - Yanai, Takeshi
AU  - Tew, David P
AU  - Handy, Nicholas C
T2  - Chemical Physics Letters
AB  - 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.
DA  - 2004/07/21/
PY  - 2004
DO  - 10.1016/j.cplett.2004.06.011
VL  - 393
IS  - 1
SP  - 51
EP  - 57
J2  - Chemical Physics Letters
SN  - 0009-2614
UR  - https://www.sciencedirect.com/science/article/pii/S0009261404008620
ER  -