Example: NMR with B3LYP: PF3¶

Download NMR_B3LYP.run

#!/bin/sh


# This example shows how to do hybrid calculation of NMR chemical shifts.

# One needs of course a hybrid functional in the XC block key in ADF. One should
# also use SAVE TAPE10, such that it is an input file in the nmr module.

# In the input for the nmr module one can add the key ZSOAO2007 to approximate
# the effect of spin on the nucleus in the spin-orbit coupled calculations.

# In the last example spin-orbit coupling is included. Symmetry should be NOSYM.


AMS_JOBNAME=NR $AMSBIN/ams <<eor
System
  atoms
     P       0.00000000       0.00000000       1.00000000
     F      -0.71283358       1.23466398       1.81325568
     F      -0.71283358      -1.23466398       1.81325568
     F       1.42566716       0.00000000       1.81325568
  end
end

Task SinglePoint

Engine ADF
  title PF3-NMR-B3LYP
  basis
    core None
    type DZP
  end
  noprint sfo
  numericalquality Good
  save TAPE10
  xc
    hybrid B3LYP
  end
  Relativity
    Level None
  End
EndEngine
eor

$AMSBIN/nmr <<eor
adffile NR.results/adf.rkf
tape10file NR.results/TAPE10
NMR
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor

rm logfile

AMS_JOBNAME=SR $AMSBIN/ams <<eor
System
  atoms
     P       0.00000000       0.00000000       1.00000000
     F      -0.71283358       1.23466398       1.81325568
     F      -0.71283358      -1.23466398       1.81325568
     F       1.42566716       0.00000000       1.81325568
  end
end

Task SinglePoint

Engine ADF
  title PF3-NMR-B3LYP ZORA SCALAR
  basis
    core None
    type DZP
  end
  noprint sfo
  numericalquality Good
  relativity
    level scalar
    formalism ZORA
  end
  save TAPE10
  xc
    hybrid B3LYP
  end
EndEngine
eor

$AMSBIN/nmr <<eor
adffile SR.results/adf.rkf
tape10file SR.results/TAPE10
NMR
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor

rm logfile

AMS_JOBNAME=SO $AMSBIN/ams <<eor
System
  atoms
     P         1.000000    0.000000    0.000000
     F         1.813256    1.425667    0.000000
     F         1.813256   -0.712834    1.234664
     F         1.813256   -0.712834   -1.234664
  end
end

Task SinglePoint

Engine ADF
  title PF3-NMR-B3LYP ZORA SPINORBIT
  basis
    core None
    type DZP
  end
  noprint sfo
  numericalquality Good
  relativity
    level spin-orbit
    formalism ZORA
  end
  rihartreefock
    fitsetquality Normal
  end
  save TAPE10
  symmetry nosym
  xc
    hybrid B3LYP
  end
EndEngine
eor

$AMSBIN/nmr <<eor
adffile SO.results/adf.rkf
tape10file SO.results/TAPE10
NMR
  USE  SO1C
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor
rm logfile TAPE15

$AMSBIN/nmr <<eor
adffile SO.results/adf.rkf
tape10file SO.results/TAPE10
NMR
  U1K  BEST
  Out  TENS
  Nuc  1  2
  SCF 1.0e-4
End
eor
rm logfile TAPE15