Sotiris S. Xantheas

Many-Body Expansion of the MP2 Correlation Contribution to the Binding Energies of Water Clusters: A Localized Excitation Analysis

Abstract The many-body expansions of Hartree–Fock (HF) and correlation contributions to water cluster MP2 binding energies converge differently: the HF contribution (one-body (1B) repulsive, two-body (2B) and three-body (3B) attractive) converges at the 3B term, whereas the MP2 c...