Optimal procedure for fitting the magnetic susceptibility vs J couplings

摘要

To provide efficiency in calculating the energy-levels of paramagnetic spin clusters with high nuclear- ity, a fitting program of irreducible tensor operator is developed for the calculation of J couplings. An optimal data-ac- cess process is given, which greatly enhances the computational aspects of such modeling. Upon the program's applica- tion, the coupling constants of the moderate-sized clusters are fitted automatically by the least-squares calculations in PCs.