EXTENDED ELECTRON DISTRIBUTIONS APPLIED TO THE MOLECULAR MECHANICS OFSOME INTERMOLECULAR INTERACTIONS

Extended electron distributions (XEDs) have been added to the molecula r mechanics Coulombic term and applied to a selection of intermolecula r interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM1-derived natural atom orbital point densities. The use of XEDs generally improv es the simulation of experimental and ab initio results over the other two charge allocations and corrects geometries in those cases for whi ch the others yield wrong results.