Experimental and Computed (DFT) NMR O-17 lineshapes in orthoenstatite.

CASTEP uses density functional perturbation theory and the GIPAW method to compute magnetic shielding (chemical shift) tensors in solids and molecules. It is also possible to compute electric field gradient tensors (EFG) and the spin-spin (J) coupling tensors.

For more information on NMR properties in CASTEP see the following talks from the 2009 Castep workshop:

Key References

  • All-electron magnetic response with pseudopotentials: NMR chemical shifts Chris J. Pickard and Francesco Mauri Phys. Rev. B 63, 245101 (2001)
  • Calculation of NMR Chemical Shifts for extended systems using Ultrasoft Pseudopotentials Jonathan R. Yates, Chris J. Pickard, and Francesco Mauri. Physical Review B 76, 024401 (2007)
  • A First Principles Theory of Nuclear Magnetic Resonance J-Coupling in solid-state systems Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, Francesco Mauri J. Chem. Phys. 127, 204107 (2007)