Direct determination of multipole moments of Cartesian Gaussian functions in spherical polar coordinates.
A new way of generating the multipole moments of Cartesian Gaussian functions in spherical polar coordinates has been established, bypassing the intermediary of Cartesian moment tensors. A new set of recurrence relations have also been derived for the resulting analytic integral values. The new method furnishes a conceptually simple and numerically efficient evaluation procedure for the multipole moments. The advantages over existing methods are documented. The results are relevant for the linear scaling quantum theories based on the fast multipole method.
Department of Chemistry, College of Natural Sciences, Kyungpook National University, Taegu 702-701, South Korea. cchoi@knu.ac.kr
Cheol Ho
CH
Choi