Currently all shielding values are computed, despite atom selections exposed by keyword argument.
Per NWChem docs, the user can define the number of atoms for which the shielding tensor should be calculated, followed by the list of specific atom centers.
Currently all shielding values are computed, despite atom selections exposed by keyword argument.
Per NWChem docs, the user can define the number of atoms for which the shielding tensor should be calculated, followed by the list of specific atom centers.
SHIELDING [ number_of_atoms atom_list]