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Computational Toolbox for Calculations of Noble Gas Magnetic Resonance Parameters

Final Activity Report Summary - CTNGMR (Computational toolbox for calculations of noble gas magnetic resonance parameters)

The project addressed the computational science of magnetic resonance parameters of noble gas atoms introduced either as guest species in varying host environments or as chemically bonded in noble gas compounds. The task was to establish a methodology for reliable theoretical calculations of noble gas magnetic resonance parameters in different media.

The study was done on prototypical systems to calibrate the methodology to be used on the experimental systems. The particular problems addressed are electron correlation treatment, basis set selection, the effects of relativity, intramolecular dynamics and solvation effects. We have established important guidelines for continued studies in this field.