Assessment of a Coulomb attenuated exchange–correlation functional

Michael J. G. Peach, Trygve Helgaker, Paweł Sałek, Thomas W. Keal, Ola B. Lutnæs, David J. Tozer, Nicholas C. Handy,
Phys. Chem. Chem. Phys., 8, 558–562, 2006.


This paper includes the first major assessment of the CAM-B3LYP exchange–correlation functional proposed by Yanai, Tew and Handy in 2004. The huge success of this functional (it has now received nearly 1000 citations) is in part due to the results of this work, which showed that CAM-B3LYP was on average either as accurate as, or more accurate than, the prolific B3LYP functional of Becke, Lee, Yang and Parr. The research included in this paper was actually undertaken during the final year of my Masters, during the 4th year project. It has become a standard reference for discussing the accuracy of CAM-B3LYP, as it presents an assessment against a much wider set of data than the original Yanai paper.

Further information, including details of subsequent work in this area, can be found on the Functionals research page. For the abstract, and access to the full text, see below.


The recently proposed CAM-B3LYP exchange–correlation energy functional, based on a partitioning of the r−112 operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties. Rydberg and charge transfer excitation energies and static electronic polarisabilities are notably improved over the standard B3LYP functional; classical reaction barriers also improve. Ionisation potentials, bond lengths, NMR shielding constants and indirect spin–spin coupling constants are comparable with the two functionals. CAM-B3LYP atomisation energies and diatomic harmonic vibrational wavenumbers are less accurate than those of B3LYP. Future research directions are outlined.

Leave a Comment

Your email address will not be published. Required fields are marked *