Near Hartree–Fock quality GTO basis sets for the second-row atoms

Abstract

Energy optimized, near Hartree–Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are reported for the ground states of the second-row atoms and for Na (2P), Na+, Na−, Mg (3P), P−, S−, and Cl−. In addition, optimized supplementary functions are given for the ground state basis sets to describe the negative ions, and the excited Na (2P) and Mg (3P) atomic states. The ratios of successive orbital exponents describing the inner part of the 1s and 2p orbitals are found to be nearly independent of both nuclear charge and basis set size. This provides a method of obtaining good starting guesses for other basis set optimizations.