Coupled Hartree-Fock calculations of origin-independent magnetic properties of benzene molecule

Conventional coupled Hartree–Fock approach and two computational methods based on continuous transformation of origin for the electronic current density induced by a magnetic field have been employed to calculate magnetic susceptibilities and nuclear magnetic shieldings of carbon and hydrogen in benzene. Near Hartree–Fock estimates have been obtained by using a basis set of 492 gaugeless contracted Gaussians containing ad hoc polarization functions. Theoretical magnetic susceptibility and nuclear shieldings evaluated in the present work via pointwise coordinate transformation are independent of the origin of the reference system. A series of sum rules for gauge independence of computed results and charge-current conservation has been tested to document the high accuracy of the calculation of magnetic properties.