  We report the development and implementation of hybrid methods that combine
quantum mechanics (QM) with molecular mechanics (MM) to theoretically
characterize thiolated gold clusters. We use, as training systems, structures
such as Au25(SCH2-R)18 and Au38(SCH2-R)24, which can be readily compared with
recent crystallographic data. We envision that such an approach will lead to an
accurate description of key structural and electronic signatures at a fraction
of the cost of a full quantum chemical treatment. As an example, we demonstrate
that calculations of the 1H and 13C NMR shielding constants with our proposed
QM/MM model maintain the qualitative features of a full DFT calculation, with
an order-of-magnitude increase in computational efficiency.
