Density functional theory magnetic coupling

Helgaker, T., Watson, M., Handy, N. C., 2000, Analytical Calculation of Nuclear Magnetic Resonance Indirect Spin-Spin Coupling Constants at the Generalized Gradient Aproximation and Hybrid Levels of Density Functional Theory , J. Chem. Phys., 113, 9402. 

Malkina, O. L., Salahub, D. R., Malkin, V. G., 1996, Nuclear Magnetic Resonance Spin-Spin Coupling Constants from Density Functional Theory Problems and Results , J. Chem. Phys., 105, 8793. 

For quantum chemistry, first-row transition metal complexes are perhaps the most difficult systems to treat. First, complex open-shell states and spin couplings are much more difficult to deal with than closed-shell main group compounds. Second, the Hartree—Fock method, which underlies all accurate treatments in wavefunction-based theories, is a very poor starting point and is plagued by multiple instabilities that all represent different chemical resonance structures. On the other hand, density functional theory (DFT) often provides reasonably good structures and energies at an affordable computational cost. Properties, in particular magnetic properties, derived from DFT are often of somewhat more limited accuracy but are still useful for the interpretation of experimental data. 

Ning, L., Zhang, Y, Cui, Z., Trioni, M.I., and Brivio, GP. (2008) Density functional theory study of magnetic coupling in the Gdi20i8 cluster. Journal of Physical Chemistry, 112, 13650-13654. 

S. R A. Sauer, On the accuracy of density functional theory to predict shifts in nuclear magnetic resonance shielding constants due to hydrogen bonding, J. Chem. Theory Comput. 4 (2008) 267 A. Mogelhoj, K. Aidas, K. V. Mikkelsen, S. P. A. Sauer, J. Kongsted, Prediction of Spin-Spin Coupling Constants in Solution based on Combined Density Functional Theory/Molecular Mechanics, J. Chem. Phys. 130 (2009) 134508. 

The expressions for the calculation of first- and second-order magnetic properties have been derived and implemented at the ZORA level [40-45] using density functional theory, and at the relativistic direct perturbation level of theory [38,39]. The fully relativistic theory of nuclear spin-spin coupling [80] and the theory of nuclear magnetic shieldings have been formulated by Pyykkd [81] and implemented at the extended Huckel level [82]. 

Earlier it was mentioned that the relativistic theory of electronic states in solids in many respects is identical to that of atoms. Since this is well described elsewhere, this section will only deal with some features of specific implementations of the theory in actual calculation methods used for solids, and the importance of relativistic effects — apart from those already discussed — will be illustrated by examples. Although Section 3 did refer to results of LMTO calculations, we did not describe how these included relativity. This section will deal with these items in the form of an overview, and the basic band structure calculations described relate to the density-functional theory [62,63]. Since magnetism is one of the most important solid state physics fields we shall discuss the simultaneous inclusion of spin-polarization and relativistic effects, in particular the spin-orbit coupling. In that context it appears that several of the materials where such effects are particularly large and interesting are those where electron... 

T. Helgaker, M. Watson, N. Handy, Analytical calculation of nuclear magnetic resonance indirect spin-spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory, J. Chem. Phys. 113 (2002) 9402-9409. 

---