To facilitate the use of group theory in the analysis of vibrational spectra, a set of Maple procedures is provided generating the normal coordinates and determining the spectral activities of polyatomic molecules. Our program, called BETHE, is based on the frequently applied point groups and provides an interactive access to the group data as needed in… (More)

Symmetry-adapted molecular basis functions are widely applied for the electronic structure computations of molecules and clusters. These functions are obtained by exploiting the symmetry of the system and often help to simplify the computations considerably. In order to facilitate their use in algebraic and numerical computations, here we provide a set of… (More)