Iterative Atomic Charge Partitioning of Valence Electron Density

We propose an atomic charge partitioning scheme, iterative adjusted charge partitioning (I‐ACP), belonging to the stockholder family and based on partitioning of the valence molecular electron density. The method uses a Slater‐type weighting factor cAr2n–2exp(–αAr), where αA is a fixed parameter and cA is determined iteratively. The parameters αA were fitted for 17 main‐group elements. The I‐ACP scheme is shown to produce consistent, chemically meaningful atomic charges. Several stockholder‐type charge‐partitioning are compared. Extensive numerical tests demonstrate that in most cases, I‐ACP surpasses most other methods by reproducing more accurately molecular dipole moments. © 2018 Wiley Periodicals, Inc.