Gaussian Basis Functions for Use in Molecular Calculations. IV. The Representation of Polarization Functions for the First Row Atoms and Hydrogen

Abstract

The representation of polarization functions for the first row atoms and hydrogen is investigated by means of Hartree—Fock calculations on the water and nitrogen molecules. It is found that a two‐term Gaussian expansion is required to adequately represent the 3d polarization functions of the first row atoms, whereas for the 2p polarization functions of hydrogen, a single Gaussian function is sufficient. The interaction of oxygen and hydrogen polarization functions in the water molecule is briefly discussed.