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

Download NMR_NICS.run

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 Efield 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.

Efield
   3.0 4.0 5.0 0.0
   1.0 2.0 3.0 0.0
End
eor

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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