Axial gaussian‐lobe orbitals: Optimization of highly angularly dependent functions

Abstract

AbstractsHighly angularly dependent axial Gaussian-lobe orbitals (AGLO) (up to L = 5 ) are presented. The angular and radial optimizations of these functions have been realized on the ground of theoretical frameworks, previously reported in the literature and somewhat extended here. The numerical difficulties that can appear in the recombination of elementary integrals over lobes are particularly investigated. It is shown that it is necessary to limit the angular accuracy, i.e., the relevant YLo character, in order to preserve the accuracy of atomic integrals. The proposed p , d, f, g, and h AGLOS satisfy this condition, and can be used with confidence in LCAO-MO-SCF calculations. Their advantages, e.g., for the treatment of large symmetrical inorganic systems containing transition metal atoms, are emphasized.