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

Contracted $\text{[5s3p]}$ and $\text{[5s4p]}$ Gaussian basis sets for the first‐row atoms are derived from the $\text{(10s6p)}$ primitive basis sets of Huzinaga. Contracted $\text{[2s]}$ and $\text{[3s]}$ sets for the hydrogen atom obtained from primitive sets ranging in size from $\text{(4s)}$ to $\text{(6s)}$ 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.