Example: NMR Chemical Shifts: HBr¶
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