CHARMM Development Project Forums User Discussion & Questions Parameter Set Discussion Basis for generating new parameters

Thanks Alex,
it's certainly a relief to learn that parameters for new compounds should be optimized at the same level of theory. However, in some cases the effort in spending intensive CPU:time pays off very little when compared to smaller basis, and for metals of third and fourth row, the basis-sets are highly limited. A good choice in this aspect seems to be the MP2/LANL2DZ combination

Johan