The Calculation of Cumulative Potential-derived Atomic Multipole Moments with AM1 Wavefunction

The calculation of cumulative potential-derived atomic multipole moments from AM1 semiempirical wave functions has been investigated. It is shown that the calculated atomic multipole moments have a faster convergency and better describes the charge distribution than the potential-derived atomic charges alone. In addition,the calculation is over 1000 times faster than that of the ab initio method.