JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY, vol.20, no.1, pp.13-21, 2021 (SCI-Expanded)
The Electrostatic Potential is of great importance in chemical reactivity since it is closely related to
many of molecular properties. Despite the fact that there are significant improvements in the quantum
mechanical calculation methods, the atom centred partial charge approximation keeps hold of its
importance in the field of estimating electrostatic potential as an inexpensive alternative to the ab initio
method. However, even today, there is no universally accepted the best method for computing a partial
atomic charge. Here, we compared the electrostatic potential obtained from different atomic point
charges calculation methods for a large set of molecules. To this end, the large Grimme set of
molecules was used. Some of the molecules in the set naturally failed in estimating the electrostatic
potential. This failure, therefore, was investigated in depth. The Iterative Hirshfeld method can be
preferable for electrostatic potential field generation