Intermolecular potentials calculated by an extended group function model: Theory

Abstract

A set of computational models, denoted extended group function models, are introduced for describing intermolecular interactions of closed shell systems. The models have the following properties: They have a conceptual structure which facilitates interpretation. The models can be applied for any intersystem distances. The models are size extensive. The basis set superposition error can be eliminated at the correlation level. The models are computationally efficient. A test calculation is performed on the complex Ne⋅Li+.