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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