The polarization-function counterpoise method. An application of the diagrammatic perturbation theory to the He–H2 molecule in the region of the van der Waals minimum

Abstract

The results of the calculation on the C∞v He–H2 van der Waals molecule by employing the diagrammatic many-body theory to treat the electron correlation effects are reported in this paper. The use of the partial counterpoise method to compute the self-consistent field (SCF) and correlation energies, when a moderate basis set is employed, may lead to a reliable description of the potential curve for the van der Waals (VDW) system.