Does AIMAll support Ghost centers?
Yes. In the wavefunction file, ghost centers should be presented as nuclei with charge 0.0 and names beginning with Bq (e.g., Bq17). If you have done a counterpoise calculation, for example, then it will be absolutely necessary to include the counterpoise (Ghost) centers and corresponding primitive function data in the wavefunction file. But ghost centers with no basis functions can also be added to the wavefunction file for the purpose of having AIMAll calculate local and atomic properties requiring “reference” points (e.g., NMR shielding and eventually other functions such as ESP, rho Source, Fermi hole, etc.) at a user-defined set of reference points – in addition to the default set of reference points.
