Role of Ab Initio Calculations in the Design and Development of Lanthanide Based Single Molecule Magnets

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In this book chapter, we have reviewed recent trends in employing ab initio calculations based on complete active space self-consistent field (CASSCF)/restricted active space spin interaction with spin–orbit coupling (RASSI-SO) procedure to interpret, rationalize and predict suitable lanthanide based molecular magnets. We begin with the general introduction on the methods used followed by various pragmatic instances where ab initio calculations have been employed to understand the magnetic anisotropy in lanthanide based single-ion magnets (SIMs). While a detailed section is dedicated to the mononuclear DyIII SIMs, we have also covered other lanthanide SIMs briefly. Particularly, we have classified various SIMs based on the observed crystal-field splitting between ground and first excited states and this likely to shed light on the most important issue of suitable geometries that could yield high blocking temperature SIMs.