Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms

Abstract

The contraction of Gaussian basis functions for use in molecular calculations is investigated by considering the effects of contraction on the energies and one‐electron properties of the water and nitrogen molecules. The emphasis is on obtaining principles which can be used to predict optimal contraction schemes for other systems without the necessity of such exhaustive calculations. Using these principles, contractions are predicted for the first‐row atoms.