Can I model inorganic/organometallic compounds with HyperChem?
With HyperChem, one can model inorganic and organometallic compounds to some extent using molecular mechanics and the MM+ force field. In general, one may need to optimise the given parameters or to add new ones, since the force field was originally optimised for organic structures. MM+ can handle any element in the periodic table, and its default scheme for parameter generation can give at least a reasonable starting point for your work. One can use structural restraints to mimic the effects of pi coordination and the electronic interactions which affect geometries. One can also model these compounds with the ZINDO/1 semi-empirical method — it generally does a good job with second-row transition metals but often does poorly with first-row transition metals. With HyperChem release 4.5, organometallics can be modelled by ab initio methods — though for most of these compounds, such calculations are pretty big calculations and can take quite a while to run. Keep in mind, too, that Hartr
