Solid-state NMR

Solid-state NMR

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.


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

For more information on NMR calculations in CASTEP see the following talk from a recent Castep workshop

NMR Jonathan Yates CASTEP Workshop 2019

Key References

  • First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View: Christian Bonhomme, Christel Gervais, Florence Babonneau, Cristina Coelho, Frédérique Pourpoint, Thierry Azaïs, Sharon E Ashbrook, John M Griffin, Jonathan R Yates, Francesco Mauri, Chris J Pickard Chem. Rev. 112 5733 (2012)

  • 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)

Vibrational Spectroscopy Core Loss and Optical Spectroscopies