SCF MO's and Molecular Properties of H2O

Abstract

SCF MO's of H2O molecule have been calculated for a geometry very close to the experimental one, using a basis set of 29 STO's. The evaluated HF energy is −76.0384 a.u. Several ground-state one-electron properties have also been computed, viz., the first three electric multipole moments, electric field and gradient field at the nuclei, electric polarizability, and magnetic susceptibility.