HgMeBr: NMR Chemical Shifts
Sample directories: adf/HgMeBr_pnr/ (non-relativistic), adf/HgMeBr_psc/ (Pauli scalar relativistic), adf/HgMeBr_zso/ (ZORA relativistic and Spin-Orbit terms included)
NMR data are computed for the 1st and 3rd 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 (Utilities) for more information.
The 'BEST' specification means that the mass-velocity and Darwin terms are included for a scalar relativistic calculation. In a non-relativistic run it has no meaning. In a spin-orbit run it would include the Fermi-contact term for the Pauli formalism, and 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.
