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 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 (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.