van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes

In previous work (J. Chem. Theory Comput. 2009, 5, 719), we assessed the performance of standard semilocal exchange-correlation density functionals plus the nonempirical dispersion model of Becke and Johnson (J. Chem. Phys. 2007, 127, 154108) on binding energy curves of rare-gas diatomics. The results were encouraging. In this work, we extend our study to 65 intermolecular complexes representing a wide variety of van der Waals interactions including dispersion, hydrogen bonding, electrostatic, and stacking. Comparisons are made with other density-functional methods for van der Waals interactions in the literature.