A CONTINUUM SOLVATION MODEL FOR THE AM1 SEMIEMPIRICAL METHOD

We outline a continuum solvation model for aqueous solution similar to the recent SMx models of Cramer and Truhlar.(1-3) As in those models, the solvation energy is given as a sum of polarization and cavity-dis persion contributions. The numerical integration required for calculat ion of the polarization energy in the SMx models has been replaced by a scaled two-center Coulomb integral. The cavity-dispersion energy is based on molecular volume and includes a term involving the molecular dipole moment. The present method is more accurate than the SMx models and is considerably less time-consuming.