Example: NMR Chemical Shifts: HBr¶

Download HBr.run

#! /bin/sh


# Computation of the NMR chemical shifts for HBr.


# == Non-relativistic ==


AMS_JOBNAME=NR $AMSBIN/ams <<eor
System
  atoms
     H   .0000  .0000  .0000
     Br  .0000  .0000 1.4140
  end
end

Task SinglePoint

Engine ADF
  basis CreateOutput=Yes
  save TAPE10
  title HBr non-relativistic
  xc
    gga Becke Perdew
  end
  zlmfit
    quality good
  end
  Relativity
    Level None
  End
EndEngine
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.

$AMSBIN/nmr <<eor
tape10file NR.results/TAPE10
adffile NR.results/adf.rkf
NMR
  Out  TENS
  Nuc  1  2
End
eor

rm logfile TAPE15


# == Scalar relativistic ZORA (default) ==


AMS_JOBNAME=SR $AMSBIN/ams <<eor
System
  atoms
     H   .0000  .0000  .0000
     Br  .0000  .0000 1.4140
  end
end

Task SinglePoint

Engine ADF
  basis CreateOutput=Yes

  save TAPE10
  title HBr scalar relativistic ZORA
  xc
    gga Becke Perdew
  end
  zlmfit
    quality good
  end
EndEngine
eor

$AMSBIN/nmr <<eor
tape10file SR.results/TAPE10
adffile SR.results/adf.rkf
NMR
  Out  TENS
  Nuc  1  2
End
eor

rm logfile TAPE15


# == Relativistic spin-orbit ZORA ==


# Using Spin-Orbit 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.


AMS_JOBNAME=SO $AMSBIN/ams <<eor
System
  atoms
     H   .0000  .0000  .0000
     Br  .0000  .0000 1.4140
  end
end

Task SinglePoint

Engine ADF
  basis CreateOutput=Yes
  relativity
    level spin-orbit
    formalism ZORA
  end
  save TAPE10
  symmetry NoSYM
  title HBr relativistic spinorbit ZORA
  xc
    gga Becke Perdew
  end
  zlmfit
    quality good
  end
EndEngine
eor


$AMSBIN/nmr <<eor
 tape10file SO.results/TAPE10
 adffile SO.results/adf.rkf
 NMR
   U1K BEST
   OUT TENS
   NUC  1 2
 End
eor

rm logfile TAPE15