A new ab-initio scheme for molecular nanomagnets has been developed and is now extensively used. The strong correlation effects which characterize the magnetic d-electrons are not included by the usual mean-field approaches, but are explicitly accounted for within a generalized Hubbard model, constructed using localized Boys orbitals. This method works very well for prototypical molecular nanomagnets, and is also succesfully applied to complex supramolecular systems of interest for quantum-information processing. For these such high level calculations are essential as we need understand terms as small as 10 micro-eV, which represents a typical qubit interaction strenght in these systems.For details see A. Chiesa, S. Carretta, P. Santini, G. Amoretti, and E. Pavarini, Many-Body Models for Molecular Nanomagnets, Phys. Rev. Lett. 110, 157204 (2013)
