Grup de Química Quàntica, Departament Química-Física, Facultat the Química, Universitat de Barcelona, c/Marti i Franqués 1, 08028 Barcelone, Spain
Abstract:
The interaction of atomic hydrogen with Cu5 and Ag5 cluster models simulating the Cu(100) and Ag(100) surfaces has been studied at the full configuration interaction (FCI) level in order to establish the transferability of differential correlation arising from the valence shell. It is shown that pseudopotentials that deal explicitly with one electron or eleven electrons lead to differential correlation effects which agree to within 1–2 mhartree when a localization procedure is used to separate d-shell MOs from the valence ones.