ELECTRIC MULTIPOLE MOMENT INTEGRALS EVALUATED OVER SLATER-TYPE ORBITALS

We study integrals that arise in the calculation of electric multipole moments. A computational approach is developed to evaluate these inte grals in an STO basis set in a straightforward, yet somewhat untraditi onal fashion. The computation involves a simple three-step procedure: translation of all Cartesian parts to one center, local evaluation, an d a single one-sided rotation into the molecular frame. Some assessmen t on this method is discussed. An implementation of the method is pres ented in this paper to compute overlap, dipole, quadrupole, octopole, and hexadecapole moment integrals in a basis set that includes up to g orbitals. (C) 1993 John Wiley & Sons, Inc.