First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

First-principles calculations of NMR parameters in solids are of crucial importance in chemistry and materials science. The acquisition of a high-resolution spectrum, however, does come with a cost, that is, the suppression of all anisotropies. The interactions that affect NMR spectra are inherently anisotropic and can be represented mathematically by second- and fourth-rank tensors. A third approach is to employ electronic structure techniques that model extended solids using periodic boundary conditions. The linear augmented plane-wave approach (LAPW) through the Wien series of codes has long been used to compute quadrupolar coupling constants. Recoupling experiments are introduced in the context of the measurement of interaction parameters, that is, internuclear distances and anisotropies. The main goal of this section is to highlight the fundamental concepts involved, and the methods required, for experimental measurement parameters. Particular emphasis is placed on important classes of systems such as organic structures and assemblies, inorganic architectures, polymers and hybrids, biomaterials, and nanomaterials.