Three different routes for the calculation of the magnetically induced current density are presented here in the following. Examples are provided for benzene, borazine and planar cyclooctatetraene.
Route-1, old-fashion SYSMO calculation, which can only be at the HF level of theory, with maximum basis function type f;
Route-2 mixed Gaussian-SYSMO, which can be done at both the HF and DFT, with maximum basis function type f;
Route-3, Gaussian calculation, HF or DFT, with maximum basis function type m.
After each type of calculation, first-order perturbed wavefunctions will be ready for the subsequent current density determinations by means of the IC (Induced Current) programs.
As shown in the following, Unix-like shell scripts are preferred to run SYSMOIC calculations. Windows users are strongly invited to install Cygwin running the setup-x86_64.exe link. It provides a Bourne-shell that works very well with the scripts described here.