The choice of Gaussian basis sets for molecular electronic structure calculations

Abstract

The choice of Gaussian type basis sets for electronic structure calculations of molecules is discussed in detail for treatments on the SCF and Cl level. This article is organized in the following sections : I. Introduction, II. Mathematical foundation of the LCAO-MO method, III. Basis sets of first and second row atoms in SCF calculations, IV. Transition metals, V. Beyond-Hartree-Fock calculations, VI. Summary.Detailed proposals are made for the choice of basis sets at various levels of computational expense.