Example: NMR Chemical Shifts: HBr¶

Download HBr.run and Download HBr_SO.run

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
SAVE TAPE10
ZlmFit
 Quality good
End
End input
eor

The TAPE21 result file and TAPE10 of ADF must be present under those names for the NMR calculation

The NMR program uses mostly only one input (block) key NMR. The subkeys specify what output is produced (OUT) and for which Nuclei the NMR data are computed and printed (NUC). See the ADF manual.

$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 ZORA
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
SAVE TAPE10
Relativistic SpinOrbit ZORA
ZlmFit
 Quality good
End
End input
eor

rm t12.rel

$ADFBIN/nmr << eor
 NMR
   U1K BEST
   OUT TENS
   NUC  1 2
 End
eor