Example: NMR Chemical Shifts: HgMeBr¶

Three examples: a non-relativistic, a ZORA scalar relativistic, and a ZORA Spin-Orbit coupled one.

Download HgMeBr_pnr.run

#!/bin/sh


# NMR data are computed for the 1st and 3rd nucleus only. The UIK subkey is used
# to indicate that certain terms are to be included in the 'U-matrix', which
# goes into the first-order change of the MO's due to the applied magnetic
# field. See the documentation for more information.

# The 'BEST' specification means the best (recommended) options for each
# relativistic option are included for this sub key. In a non-relativistic run
# it has no meaning. In a spin-orbit run it would include the ZORA Spin-Orbit
# terms for a ZORA calculation.

$AMSBIN/ams <<eor
System
  atoms
     Hg  0.0                 0.0                 0.0
     Br  0.0                 0.0                -2.406
     C   0.0                 0.0                 2.074
     H   1.0289885545161663  0.0                 2.4628220089896287
     H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
     H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
  end
end

Task SinglePoint

Engine ADF
  title HgMeBr
  basis
    Core Small
    Type DZ
    PerAtomType Symbol=C Core=None
  end
  noprint SFO, Frag, Functions
  numericalquality Good
  save TAPE10
  xc
    gga PW91
  end
  Relativity
    Level None
  End
EndEngine
eor

$AMSBIN/nmr << eor
tape10file ams.results/TAPE10
adffile ams.results/adf.rkf
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor

Download HgMeBr_zsc.run

#!/bin/sh


$AMSBIN/ams <<eor
System
  atoms
     Hg  0.0                 0.0                 0.0
     Br  0.0                 0.0                -2.406
     C   0.0                 0.0                 2.074
     H   1.0289885545161663  0.0                 2.4628220089896287
     H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
     H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
  end
end

Task SinglePoint

Engine ADF
  title HgMeBr, scalar, ZORA
  basis
    core None
    type DZ
  end
  numericalquality Good
  relativity
    level scalar
    formalism ZORA
  end
  save TAPE10
  xc
    gga PW91
  end
EndEngine
eor

$AMSBIN/nmr  <<eor
tape10file ams.results/TAPE10
adffile ams.results/adf.rkf
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor

Download HgMeBr_zso.run

#!/bin/sh


$AMSBIN/ams <<eor
System
  atoms
     Hg  0.0                 0.0                 0.0
     Br  0.0                 0.0                -2.406
     C   0.0                 0.0                 2.074
     H   1.0289885545161663  0.0                 2.4628220089896287
     H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
     H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
  end
end

Task SinglePoint

Engine ADF
  title HgMeBr, spinorbit, ZORA
  basis
    core None
    type DZ
  end
  numericalquality Good
  relativity
    level spin-orbit
    formalism ZORA
  end
  save TAPE10
  symmetry NOSYM
  xc
    gga PW91
  end
EndEngine
eor

$AMSBIN/nmr  <<eor
tape10file ams.results/TAPE10
adffile ams.results/adf.rkf
NMR
  OUT ISO
  U1K BEST
  NUC 1 3
END
eor
mv TAPE21 HgMeBr.t21