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Transformation of harmonics for molecular calculations
1Department of Chemistry, Princeton University, Princeton, New Jersey 08544-1009, USA. michaelb@princeton.edu
Journal of Chemical Information and Computer Sciences
|July 23, 2003
Abstract:
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.