Peter Reinhardt, Jean-Philip Piquemal, Andreas Savin. Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis.
Journal of Chemical Theory and Computation, American Chemical Society, 2008, 4 (12), pp.2020-2029.
⟨10.1021/ct800242n⟩.
⟨hal-02126818⟩