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 ... View More