A routine to compute the energy and wave function forone-electron two-nuclei molecular systems Original Research Article

The routine presented computes the molecular energy and wave function of one-electron two-hydrogen like nuclei systemswithin the adiabatic approximation. For particular forms of the electron-nucleus potential, also one-active electron systems may be considered. The method used is the one developed by Killingbeck associated with Millerʹs algorithm.