Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr

摘要

Parameters for analytical dispersion-corrected atom-centered potentials (DCACPs) are presented to improve the description of London dispersion forces within the generalized gradient approximation functionals BLYP, BP, and PBE. A library of DCACPs for hydrogen, carbon, nitrogen, oxygen, helium, neon, argon, and krypton was obtained by calibrating against high-level CCSD(T) or configuration interaction references. The performance and transferability of DCACPs were tested on weakly bound complexes and provide excellent results throughout all investigated systems.