Quantum chemistry methodology for the investigation of anisotropic exchange interaction in metal clusters KU Leuven
The aim of this project is to propose a methodology for the calculation and analysis of anisotropic exchange interaction in arbitrary polynuclear complexes involving lanthanide, actinide and transition metal ions. All developments will be based on the state-of-the-art quantum chemistry methods which are able to treat nowadays metal complexes of experimental relevance. First, the broken-symmetry (BS) density functional theory (DFT), which ...