| Abstract: | As gauge invariance of computed magnetic properties, usually partitioned into diamagnetic and paramagnetic terms, is not achieved within the algebraic approximation, unless ad hoc techniques are adopted, a general variational treatment is analyzed, attempting to minimize the term more difficult to evaluate accurately, i.e., the paramagnetic contribution to magnetic susceptibility, by means of a gauge transformation. It is shown that an absolute minimum in a variational sense cannot be determined a priori. However, a “local” minimum of the paramagnetic contribution to magnetic susceptibility can be arrived at by employing general gauge transformations of polynomial form. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 77: 599–606, 2000 |
