Bond functions, basis set superposition errors and other practical issues with ab initio calculations of intermolecular potentials

摘要

Intermolecular potentials determine the physical and chemical properties of matter. Quantum mechanical calculation based on ab initio molecular orbital theory has overcome many challenging problems for the past decease and become a leading tool for the study of intermolecular potentials. Bond functions, supple-menting traditional atomic basis sets, have been proven highly effective in offsetting major deficiencies in atomic basis sets and are increasingly popularly employed in ab initio calculations of intermolecular potentials, particularly for weakly bound systems. This review revisits the present author's own work that has contributed to the eventual development of the bond function method, followed by highlighting recent applications of the method to a range of weakly bound systems. Emphases are placed on the present author's unique logic and viewpoints about a range of related issues, such as the efficiency of basis set, the basis set superposition error and the counterpoise method, which have played an important role in the conceptual development of the bond function method.