The DFT route to NMR chemical shifts

An overview is given of the recent development and use of density functiona l methods in nuclear magnetic resonance (NMR) chemical-shift calculations. The available density functional theory (DFT) methods are discussed, and ex amples for their validation and application are given. Relativistic effects are also considered, with an emphasis on spin-orbit coupling. The systems discussed range from transition-metal complexes and clusters via biological systems and fullerenes to weakly bound van der Waals molecules. DFT result s not published previously comprise spin-orbit effects on P-31 chemical shi fts in phosphorus halides, the orientation of the P-31-shift tensor in Ru-4 (PPh)(CO)(13), delta(Mo-95) data, C-13 and endohedral chemical shifts for f ullerenes and for C60H36, as well. as the shielding surface of the Ne-2 mol ecule. (C) 1999 John Wiley & Sons, Inc.