Generation of molecular symmetry orbitals for the point and double groups Original Research Article

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 Maple procedures which generates these functions by means of projection operators, both within the nonrelativistic and relativistic theory. All commonly applied point and double groups are supported by the program including, in addition, the access to their group-theoretical data such as the symmetry operators, characters, or irreducible representations.