A Road Map for the Calculation of Molecular Binding Energies

Abstract

During the past decade dramatic progress has been made in calculating the binding energies of molecules. This is the result of two advances reported in 1989: an accurate method for solving the electronic Schrodinger equation that is applicable to a broad range of moleculesthe CCSD(T) methodand families of basis sets that systematically converge to the complete basis set limitthe correlation consistent basis sets. The former provides unprecedented accuracy for the prediction of a broad range of molecular properties, including molecular binding energies. The latter provides a means to systematically approach the complete basis set limit, i.e., the exact solutions of approximations to the Schrodinger equation. These two advances combined with a thorough analysis of the errors involved in electronic structure calculations lead to clear guidelines for ab initio calculations of binding energies, ranging from the strong bonds derived from chemical interactions to the extremely weak binding due to dispersion int...