Electronic decay of molecular clusters: non-stationary states computed by standard quantum chemistry methods

Cationic inner valence states of molecular clusters have recently been shown to decay via a novel intermolecular mechanism. To compute the lifetimes and energies of the non-stationary states, we advocate the strategy to use standard quantum chemistry procedures augmented by complex absorbing potentials. A new and efficient complex absorbing potential has been implemented to take the non-compact geometry of a molecular cluster into account. Numerical results obtained for (HF)2+ are presented.