Basis sets for molecular calculations

Abstract

A general review is presented on the subject of basis sets used in ab initio molecular calculations. Both Slater-type and Gaussian-type basis functions are discussed from various view-points and their relative merits are appraised. A particular emphasis is placed on the problem of the basis set superposition errors (BSSE). This review is prepared particularly for those who are content with the convenience of using built-in basis sets in well-designed computer programs. A bibliography is also included to supplement and update that of Dunning and Hay published in 1977.