Scale factors of Gaussian type orbitals optimized in molecule’s local environments

Abstract

Abstract For each atom of a molecule, we introduce the structure unit group (SUG) consisted of the atom (called as core-atom) and the neighbor atoms. The kinds of SUG are sampled from small molecules, and the Gaussian type orbitals (GTOs) only for core- and hydrogen atoms of each SUG are scaled in the SUG environment. The SUG-scale factors might be used in Hartree-Fock calculations of organic molecules and can make lower a few milli-hartree in molecular energy and cause the change of several percent in functional properties such as Mulliken charge and multi-pole moment.