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 ... eor
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
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
eor
