Pulse sequence editing by symbolic calculation.

Our APSEQ software package interprets commands to alter, combine and draw NMR pulse sequences that are expressed in a simple mnemonic style. The package is coded in MATHEMATICA. It can be extended to meet specialized needs.

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.