Development, evaluation, and application of improved DFT methods to predict NMR parameters

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In view of the great importance of NMR spectroscopy in wide areas of the natural sciences, the quantum-chemical computation of its parameters gets a fundamental role. Recently suggested approaches to predict complete NMR spectra from first principles suffer so far still from too inaccurate chemical shift predictions for complex molecules. A main goal of this proposal is to develop, implement and evaluate improved DFT methods for this purpose. This holds also for the computation of spin-spin coupling constants. In particular, newly developed hyper-GGA functionals and current-density-functional implementations of meta-GGA functionals shall be evaluated for their potential of predicting accurately NMR spectra of both main-group and transition-metal nuclei as well as a wide variety of electronic-structure situations, encompassing light and heavy atoms. Combined with adequate treatments of conformer/rotamer ensembles and of environmental effects, these improved methods shall be used to compute entire NMR spectra with improved accuracy.