Effects of contraction and reduction of basis set size on the He2 interaction energy components

Abstract

AbstractThe effect of basis set contraction and elimination of primitive Gaussian orbitals on the He2 interaction energy components have been studied within the SCF counterpoise corrected approach supplemented by a dispersion term calculated within the variation‐perturbation scheme. Despite elimination of almost half of the primitive Gaussian functions from the saturated sp basis set and complete contraction of the remaining ones, the components of interaction energy in He2 suffer a remarkably small loss of accuracy except for the short range charge transfer contribution.