CONTRACTED POLARIZATION FUNCTIONS FOR THE ATOMS MAGNESIUM THROUGH ARGON

Contracted Gaussian-type function (GTF) sets are developed for polariz ation functions of the atoms from magnesium to argon. A segmented cont raction scheme is used for its compactness and computational efficienc y. The contraction coefficients and orbital exponents are determined t o minimize the difference from accurate atomic natural orbitals in pol arization space, The present polarization functions yield greater than 99.5% of atomic correlation energies predicted by accurate natural or bitals of the same size. Molecular tests of the polarization functions are performed for the P-2 and Si-2 molecules at self-consistent field (SCF) and single and double excitation configuration interaction (SDC I) levels. The present polarization function sets are shown to be supe rior to both averaged atomic natural orbital (ANO) and Dunning et al.' s correlation consistent sets. (C) 1998 Elsevier Science B.V. All righ ts reserved.