Abstract

Schemes for calculating nuclear magnetic resonance (NMR) shielding tensors and spin-spin coupling constants have been implemented in the Amsterdam Density Functional program system (ADF). The shielding tensors are calculated by the Gauge Including Atomic Orbitals (GIAO). This method and the calculation of the coupling constants are tested for a number of smaller molecules and it is shown that calculations of couplings to transition-metal nuclei and shielding tensors in metal complexes are feasible.

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