Talk-Professor Fu-Ming Tao
Bond Function Basis Set in Ab Initio Calculations of Intermolecular Potentials
Department of Chemistry and Biochemistry, California State University, Fullerton, CA 92834, USA
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 decade and become a leading tool for the study of intermolecular potentials. Bond functions, supplementing 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 presentation revisits the 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, from ammonia dimer to DNA base pairs. Emphases are made on 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.