Density Functional Theory–Broken Symmetry (DFT–BS) Methodology Applied to Electronic and Magnetic Properties of Bioinorganic Prosthetic Groups

The goal of this “how to” chapter is to present in a way as simple and practical as possible some of the concepts, key issues, and practices behind the so-called broken symmetry (BS) state which is widely used within the density functional theory (DFT) (for a very nice but thoughtful introduction to DFT (without equations!), read Perdew et al. (J Chem Theory Comput 5:902–908, 2009)) community to compute energetic as well as spectroscopic properties pertaining to (poly-)radicals, bioinorganic clusters (especially those containing transition metal ions), etc. Such properties encompass exchange coupling constants J (molecular magnetism) but also (among other things) g-tensors and hyperfine coupling tensors A (from electron paramagnetic resonance), isomer shifts δ and quadrupolar tensors ΔE Q (from Mössbauer), etc.
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