NUCLEI

The optional subkey NUCLEI (NUCL) has as arguments either 'ALL', 'NONE', or some integer numbers. The default is 'ALL', unless EPRGT is specified in which case the default is 'NONE'. This subkey specifies for which nuclei the NMR shielding is calculated. The input line

NUCLEI ALL

keeps the NMR default; in this case, the shielding is calculated at all nuclei in the molecule. The keyword NONE specifies that no nuclei are desired. Obviously, (at least) one 'ghost' has to be chosen in this case, or EPRGT or MAGNSUSC have to be specified; the program aborts otherwise (cf. subkey Ghosts). Alternatively, the numbers of the desired nuclei can be specified. Example:

NUCLEI 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 not a very significant consequence for the total CPU time since the CPU intensive parts of the NMR calculations are mostly independent of it. However, the length of the output file does depend on the number of NMR nuclei.