Example: NMR Chemical Shifts: HgMeBr¶

Download HgMeBr_pnr.run (non-relativistic), HgMeBr_pnr.run and HgMeBr_zso.run (ZORA relativistic and Spin-Orbit terms included)

NMR data are computed for the 1^st and 3^rd nucleus only. The UIK subkey is used to indicate that certain terms are to be included in the ‘U-matrix’, which goes into the first-order change of the MO’s due to the applied magnetic field. See the documentation for more information.

The ‘BEST’ specification means the best (recommended) options for each relativistic option are included for this sub key. In a non-relativistic run it has no meaning. In a spin-orbit run it would include the ZORA Spin-Orbit terms for a ZORA calculation.

$ADFBIN/nmr << eor
NMR
  U1K BEST
  NUC 1 3
END
eor

The other two calculations are similar, apart from the specification of the applicable relativistic features.