Selection of basis sets in ab initio studies of molecular structure

Abstract

The solution of molecular Schrodinger equation can be expressed in terms of molecular basis functions, which in turn can be expressed in terms of any complete set of functions. However, since the use of infinite basis sets is not practicable, the molecular basis functions are usually expressed as linear combinations of a finite number of nuclear centre and bond centered functions. The choice of these truncated basis sets is not unique. The criterion of selection of these basis sets needed for the study of molecular properties is reviewed here.