Ipsocentric ring currents in density functional theory

The ipsocentric approach to calculation of induced current density is implemented at the DFT level of theory. CTOCD-DZ maps of the current density calculated at the B3LYP and PBE DFT levels of theory are presented for benzene, planarised cyclooctatetraene, the phenalenyl cation and anion, their boron- and nitrogen-containing analogues, and the Al-4(2-) ion. Complete qualitative agreement is found between these plots, and those obtained at the coupled Hartree-Fock level, serving to show the robust nature of the orbital model of ring current and the underlying insights gained from the ipsocentric approach. (C) 2007 Elsevier B.V. All rights reserved.