Additive NDDO-based atomic polarizability model

A method for the calculation of atomic polarizabilities based on the variat ional method for the calculation of the electronic polarizability in terms of the neglect of differential diatomic overlap (NDDO) approximation is pre sented. The resulting atomic polarizability tensors are additive. Calculati on of an extended test set of 294 molecules gave an root-mean-square (rms) deviation between calculated and experimental mean polarizabilities of 0.68 Angstrom(3) (AM1). Comparison with the empirical atomic hybrid polarizabil ity (AHP) parameters as defined by Miller gave good agreement. (C) 2000 Joh n Wiley & Sons, Inc.