Near Hartreendash;Fock quality GTO basis sets for the secondhyphen;row atoms

摘要

Energy optimized, near Hartreendash;Fock quality Gaussian basis sets ranging in size from (17s12p) to (20s15p) are reported for the ground states of the secondhyphen;row atoms and for Na (2P), Na+, Naminus;, Mg (3P), Pminus;, Sminus;, and Clminus;. 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 1sand 2porbitals 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.