Analytically continued Fock space multi-reference coupled-cluster theory: Application to the shape resonance

Abstract: The Fock space multi-reference coupled-cluster (FSMRCC) method is used for the study of the shape resonance energy and width in an electron–atom/molecule collision. The procedure is based upon combining a complex absorbing potential (CAP) with FSMRCC theory. Accurate resonance parameters are obtained by solving a small non-Hermitian eigen-value problem. We study the shape resonances in e−–C2H4 and e−–Mg. [Copyright &y& Elsevier]