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NUC
The (sub) key Nuc
determines for which nuclei the chemical shifts are computed. If this (sub) key
is omitted from the NMR block, the
calculations are carried out for all nuclei. Else you may use this options by
simply typing Nuc in the NMR
block (without any further data); this means: for no nuclei at all.
Alternatively you may type the index of the atom(s) you want to see analyzed.
Default all nuclei are calculated, i.e. as for omitting this sub key.
Example:
NUC 2 1
The numbers refer to the internal numbering of the nuclei as
it appears somewhere early in the general ADF output.
This internal numbering is also the internal NMR numbering,
but it is not necessarily the same as the input ordering.
Use the subkey ATOMS to specify the nuclei according to
this input ordering in the ADF calculation.
Note that the number of nuclei
has a significant consequence for the total CPU time.
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