Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules

Abstract

We present a comparison of exchange-only interaction energies obtained using several standard exchange functionals in the generalized gradient approximation to Hartree−Fock results for interacting molecules. We observe that functionals with an enhancement factor using a 2/5 power dependence on the gradient of the density for large density gradients offer consistently better agreement with Hartree−Fock calculations than that of alternative functionals. We revisit the functional offering the closest agreement and recalculate it to include its exact large gradient dependence.