MagAîxTic (reads as magextic - that is Magnetic Exchange in Transition metal complexes made in Aîx-la-Chapel i.e. Aachen)
is a package extending the effective Hamiltonian approach to polynuclear transition
metal complexes (those containing more than one transition metal atom with open d-shells) written by Andrei L.
Tchougreeff and so far tested on chromium(III)
and iron(III) binuclear complexes.
In variance with most widespread method of estimating exchange constants based on symmetry brocken solutions of electronic problem in a DFT setting MagAîxTic starts from calculating the splitting of individual d-shells by the crystal field of the ligands and then evaluates the effective interaction between the shells. Thus the broken symmetry solution (which may be nonexistent in complex cases) is basically unnecessary. Currently the program is configured to for complexes of total 500 atoms with 2000 atomic orbitals containing up to 5 transition metal atoms.
Source: MagAîxTic, by Andrei L. Tchougreeff.
Publications: when using this program please quote