Transformation of harmonics for molecular calculations.
The evaluation of multicenter integrals over Gaussian and exponential-type orbitals requires the rotation and translation of spherical harmonics. We used computer algebra (CA) to construct a machine readable table of formulas for these transformations that support unrestricted precision numerical computations. Extensive checks are provided. The calculation is presented in an easy to follow top-down functional programming style that is very powerful and can be applied to many problems of computational chemistry.
Barnett
Michael P
MP
Department of Chemistry, Princeton University, Princeton, New Jersey 08544-1009, USA. michaelb@princeton.edu