HBr: NMR Chemical Shifts

Sample directories: adf/e_HBr/ and adf/e_HBr_SO/

Computation of the NMR chemical shifts for HBr. The second sample uses spin-orbit relativistic corrections.

$ADFBIN/adf << eor
TITLE HBr non-relativistic

ATOMS
 1. H   .0000  .0000  .0000
 2. Br  .0000  .0000 1.4140
End

Basis
 Type DZ
 Core Large
End

XC
 GGA Becke Perdew
End

End input
eor

The TAPE21 result file of ADF must be present under that name for the NMR calculation

mv t21.nmr TAPE21

The NMR program uses only one input (block) key NMR, currently. The subkeys specify what output is produced (OUT) and for which Nuclei the NMR data are computed and printed (NUC). See the User’s Guide and the Utilities document for more details.

$ADFBIN/nmr << eor
NMR
  Out  TENS
  Nuc  1  2
End
eor

The second run is like the first, except that it uses relativistic corrections, including Spin-Orbit terms. This implies that NOSYM symmetry must be used in the ADF calculation: the NMR program cannot handle symmetry calculations in combination with spin-orbit terms and will stop with an error message if you try to do so.

$ADFBIN/adf << eor
TITLE HBr relativistic spinorbit Pauli

Atoms
 1. H   .0000  .0000  .0000
 2. Br  .0000  .0000 1.4140
End

Basis
 Type DZ
 Core Large
End

Symmetry NoSYM

XC
 GGA Becke Perdew
End

Relativistic SpinOrbit Pauli

End input
eor

rm t12.rel

$ADFBIN/nmr << eor
 NMR
   OUT TENS
   NUC  1 2
 End
eor