The calculations of NMR shielding with BAND has not been thorougly tested. One should be extra careful when running NMR calculation, and validate the results by using different super-cells and different technical parameters.

With the NMR option the shielding tensor is calculated. There are two methods implemented: the super cell method and the single-dipole method.

  1. The super cell method is according to the implementation by Skachkov et al. [37] The symmetry will be automatically disabled. The unit cell should not be chosen too small.
  2. The other method is the single-dipole method. In principle one can now use the primitive cell.[48] In practice also this method needs to be converged with super cell size. However, depending on the system the required super cell may be much smaller. At a given super cell size this method is more expensive than the super cell method.
   Enabled [True | False]
   SuperCell [True | False]
Description:Options for the calculations of the NMR shielding tensor.
Default value:False
Description:Compute NMR shielding.
Default value:True
Description:This is the switch between the two methods, either the super cell (true), or the single-dipole method (false)

This option honors the SelectedAtoms key, in which case only the NMR properties will be calculated for the selected atoms only.