We investigate the magnetic coupling of transition metal compounds with wave function based ab initio methods. We are particularly interested in compounds where first order spin orbit coupling is present.

The work is supported by the collaborative research center 3MET.



Switching of a coupled spin pair in a single-molecule junction
S. Wagner, F. Kisslinger, S. Ballmann, F. Schramm, R. Chandrasekar, T. Bodenstein, O. Fuhr, D. Secker, K. Fink, M. Ruben, H. B. Weber
Nature Nanotechnology 2013, 8, 575

For the calculation of the magnetic data we use a modified CASSCF (complete active space self consistent field) approach and include the spin orbit coupling of the low lying electronic states. Magnetic exchange coupling constants, zero field splittings, and the g-factors can be extracted from the calculated data.