Nuclear magnetic resonance

Nuclear magnetic resonance (NMR) spectroscopy is a highly sensitive technique for investigating the chemical environment of molecules, liquids, and solids. Sense of NMR spectra can be made by using ab-initio quantum mechanical simulation, e.g., calculating the chemical shielding, quadrupolar coupling constant, and hyperfine constant.

Further resources

For lectures, check here:

• PAW, GIPAW, and NMR theory by Gilles de Weis
• NMR: Theory and application by Gilles de Weis

Also check out the NMR category on the VASP Wiki for a detailed documentation of the type of perturbations implemented in VASP.