Does AIMAll calculate atomic contributions to NICS (“Nucleus Independent Chemical Shielding”)?
Yes, as long as you have an appropriate wavefunction from which to calculate atomic magnetic response properties. To calculate NICS shielding tensors and their atomic contributions, just add coordinates for the “Ghost” nuclei to the wavefunction file for each point at which you want NICS contributions to be calculated. For each ghost nucleus, make sure to add the appropriate nuclear name (must begin with Bq, e.g., Bq13), atomic number (0) and charge (0.0) and make sure to increase the value for the number of nuclei by the number of ghost nuclei added.
