Quantum chemical calculations on the electronic structure and magnetism of heterometallic multinuclear complexes and clusters (A01)

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This 3MET project studies magnetic properties of oligonuclear transition and lanthanide metal complexes which exhibit a function or a property that could not be realized with a single metal centre. It utilizes a custom spin-orbit full-CI program to study systems which are not amenable to density functional theory because of their quasi-degeneracy, particularly those of 4f elements. It calculates the ligand field which orients the magnetic moments of the 4f centres beyond empirical (electrostatic) models, but also the local magnetic fields and electric field gradients (hyperfine fields) at the metal centers. It recovers dynamical correlation from a multireference-DFT combination. It develops methods to calculate XMCD spectra from first principles.