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