Population Analyses Based on Ionic Partition of Overlap Distributions

Borrowing ideas from Hess’s law in thermodynamics and the holographic electron density theorem, we have proposed two novel population analyses based on ionic partition of overlap distributions (IPOD). The IPOD population analyses combine the conceptual simplicity of the Mulliken and Löwdin population analyses with low computational cost and mild basis-set variation effect. More promisingly, the resultant IPOD charges are of the similar quality to the natural population analysis.