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

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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.