PF₃: NMR Properties, Nucleus-independent chemical shifts

Sample directory: adf/Nmr_PF3/

Both the NMR program and the EPR/NMR program enables the calculation of so-called nucleus-independent chemical shifts. More details are available in the Properties Programs User's Guide.

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

...
Efield
   3.0 4.0 5.0 0.0
   1.0 2.0 3.0 0.0
End
...
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Example input for the EPR/NMR program.

$ADFBIN/epr -n1 << eor
CLGEPR
  NUCLEI ALL
  GHOSTS
     3.0 4.0 5.0
     1.0 2.0 3.0
  SUBEND
  OUTPUT
    SIZE LARGE
  SUBEND
END

END INPUT
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Example input for the NMR program.

$ADFBIN/nmr << eor
NMR
  Out Iso Tens
  GHOSTS
     3.0 4.0 5.0
     1.0 2.0 3.0
  SUBEND
END
END INPUT
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