| Abstract: | A strategy to introduce multipole-induced polarization effects into quantum mechanical particles is presented. The strategy takes advantage of perturbation theory, and allows one to introduce polarization effects into the generalized molecular interaction potential (GMIP) previously defined by our group. The resulting parameter provides a complete and accurate picture of molecular interactions at a reduced computational cost. It is suggested that this polarized potential (GMIPp) can be used as an effective Hamiltonian for mixed QM/MM calculations. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 866–881, 1998 |
