Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

Contracted 5s3p and 5s4p Gaussian basis sets for the first-row atoms are derived from the (10s6p) primitive basis sets of Huzinaga. Contracted 2s and 3s sets for the hydrogen atom obtained from primitive sets ranging in size from (4s) to (6s) are also examined. Calculations on the water and nitrogen molecules indicate that such basis sets when augmented with suitable polarization functions should yield wavefunctions near the Hartree–Fock limit.