NMR¶

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 automatically be set to NOSYM. 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.

NMR (block type)
   {SuperCell [true | false]}
End

SuperCell

(Default: true) 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.