Broken symmetry approach to calculation of exchange coupling constants forhomobinuclear and heterobinuclear transition metal complexes

The application of broken symmetry density functional calculations to homob inuclear and heterobinuclear transition metal complexes produces good estim ates of the exchange coupling constants as compared to experimental data. T he accuracy of different hybrid density functional theory methods was teste d. A discussion is presented of the different methodological approaches tha t apply when a broken symmetry wave function is used with either Hartree-Fo ck or density functional calculations. (C) 1999 John Wiley & Sons, Inc.