Miyabi HIYAMA (Grad. Univ. for Advanced Studies) and Hiroki NAKAMURA
[Comp. Phys. Comm. 103, 197 (1997)]
Short range portions of two-center Coulomb functions at positive energies are decisive to evaluate the various transition matrix elements between ionization continua and bound states. A method to represent them in terms of Gaussian functions is developed here. This enables us to effectively utilize a conventional quantum chemical CI code to evaluate the electronic transition matrix elements to describe the ionization processes of diatomic molecules.