Methods and Models of Theoretical Calculation for Single-Molecule Magnets

Theoretical calculation plays an important role in the emerging field of single-molecule magnets (SMMs). It can not only explain experimental phenomena but also provide synthetic guidance. This review focuses on discussing computational methods that have been used this recent years. The most common and effective method is complete active space self-consistent (CASSCF) approach, which predicts mononuclear SMM property very well. For bi- multi-nuclear SMMs, magnetic exchange needs to be considered, coupling constants obtained by Monte Carlo (MC) simulation, ab initio via POLY_ANISO program density functional theory combined with a broken-symmetry (DFT-BS) approach. Further application for these design high performance SMMs discussed.