Assessment of a Coulomb-attenuated exchange–correlation energy functional
Abstract
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,