Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. III. The Orbital Basis and Its Effect on Valence

Abstract

Further calculations on N, H, NH, and NH3 are used as a guide for the selection, in general, of symmetry types and screening parameters of Gaussian atomic orbitals in an LCAO—SCF—CI scheme. The paper also examines the sensitivity of predicted valence properties to the choice of orbital basis and to the amount of configuration interaction included.