Ab initio electronic structure calculations of lanthanide single-molecule magnets; a practical guide

Abstract

Research into single-molecule magnetism lies at the nexus of challenging synthetic chemistry, spin physics and ab initio quantum chemistry. There are no “one-size-fits-all” textbooks and as such it can be challenging for beginners to navigate the intersection of these fields. This tutorial review is intended as a primer for preparation and interpretation of ab initio calculations of lanthanide single-molecule magnets, with a specific focus on using the OpenMolcas program.