Contracted Gaussian basis sets for molecular calculations. I. Second row atoms, Z=11-18

Abstract

Contracted Gaussian basis sets for molecular calculations are derived from uncontracted (12,8) and (12,9) sets for the neutral second row atoms, Z = 11-18, and for the negative ions P-, S-, and Cl-. Calculations on Na⋯2p 63p, 2P and Mg⋯2p 63s3p, 3P are used to derive contracted Gaussian functions to describe the 3p orbital in these atoms, necessary in molecular applications. The derived basis sets range from minimal, through double-zeta, to the largest set which has a triple-zeta basis for the 3p orbital, double-zeta for the remaining. Where necessary to avoid unacceptable energy losses in atomic wave functions expanded in the contracted Gaussians, a given uncontracted Gaussian function is used in two contracted functions. These tabulations provide a hierarchy of basis sets to be used in designing a convergent sequence of molecular computations, and to establish the reliability of the molecular properties under study. © 1980 American Institute of Physics.