Example: NMR Nucleus-independent chemical shifts (NICS): PF3¶

Download NMR_NICS.run

#!/bin/sh


# The NMR program enables the calculation of so-called nucleus-independent
# chemical shifts (NICS). More details are available in the Properties Programs
# User's Guide.

# In the ADF run, the ElectrostaticEmbedding key is used to define points charges with zero
# charge. The GHOSTS key in the nmr program then basically copies this block.
# For the interpretation of the results we refer to the literature.


AMS_JOBNAME=NICS $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
  ElectrostaticEmbedding
    MultipolePotential
      Coordinates
         3.0 4.0 5.0 0.0
         1.0 2.0 3.0 0.0
      end
    end
  end
end

Task SinglePoint

Engine ADF
  title PF3 - scf
  basis
    core Large
    type TZP
    CreateOutput Yes
  end
  numericalquality Good
  save TAPE10
  symmetry NOSYM
  xc
    gga revPBE
  end
  Relativity
    Level None
  End
EndEngine
eor

$AMSBIN/nmr <<eor
adffile NICS.results/adf.rkf
tape10file NICS.results/TAPE10
NMR
  Out Iso Tens
  GHOSTS
     3.0 4.0 5.0
     1.0 2.0 3.0
  SUBEND
END
eor