Abstract
There are many hundreds, if not thousands of original publications and reviews dealing with different aspects of computational NMR applied to structural investigations of inorganic, organic, and bioorganic molecules together with organometallics and metal complexes. In the present review, we introduce a short overview of the most popular computational protocols -- NMR simulations and semiempirical calculations, DFT methods in NMR spectral analysis, and non-empirical NMR calculations. Several dozens of NMR simulative and iterative codes are used in the NMR spectral analysis. At the early stage of development of NMR computations, very popular were semiempirical methods based on complete or partial neglect of differential overlap. Later, very popular became the DFT NMR-based computations because they take into account electron correlation effects via the exchange-correlation potential requiring essentially low computational efforts. However, in the most recent years, NMR calculations are mostly performed based on general Polarization Propagator theory and Coupled Cluster methods. Of all these approaches, SOPPA(CCSD) and pure CCSD schemes turned out to be the most popular and robust methods for calculating NMR parameters.