Abstract :
Calculations of SCF molecular magnetizabilities in terms of GIAO magnetic current density distributions are presented. for incomplete basis sets, this “GIAOCD” method is not, in general, equivalent to the conventional GIAO magnetic Hessian approach to calculating molecular magnetizabilities. However, even for basis sets of practical size the two methods consistently yield very similar results. The value of the GIAOCD method relative to the GIAO magnetic Hessian method is that it is easier to implement, requires less computation and relates the molecular magnetizabilities directly to the physical magnetic current density distributions. The GIAOCD method is compared to the CSGT and IGAIM methods previously developed by the author and is found to be superior for smaller basis sets.
