Optimized Gaussian Basis SCF Wavefunctions for First-Row Atoms

Optimum atomic Gaussian-type-function bases for self-consistent-field calculations are reported for B, C, N, O, and F, with from two to eight s functions and from one to four p functions. Orbital energies and coefficients are presented for the (3s1p), (5s2p), and (7s3p) bases for each atom, and the functions are shown to yield lower atomic energies than previously proposed Gaussian bases of the same size.