van der Waals corrections to density functional theory calculations: Methane, ethane, ethylene, benzene, formaldehyde, ammonia, water, PBE, and CPMD

Parameters are developed for a practical application of the empirical van der Waals (vdW) correction infrastructure available in the CPMD density functional theory (DFT) code. The binding energy, geometry, and potential energy surface (PES) are examined for methane, ethane, ethylene, formaldehyde, ammonia, three benzene dimer geometries, and three benzene-water geometries. The vdW corrected results compare favorably with MP2 and CCSD(T) calculations near the complete basis set limits, and with experimental results where they are available. Published by Elsevier B.V.