Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.

ABSTRACT: Atomic multipoles are key components of many computational models; however, there is no unique method for computing them. This motivates our benchmark study to evaluate how accurately the atomic moments from variational methods approximate the molecular moments, offering insight into their ability to capture the underlying electron density. We show the chemical utility of higher-order atomic multipoles and demonstrate their conformational stability across diverse organic and inorganic molecules and protein fragments. We focus on the recently proposed Additive Variational Hirshfeld (AVH) method and compare its performance to two other popular variational Hirshfeld approaches, the Iterative Hirshfeld (HI) and Minimal Basis Iterative Stockholder (MBIS) methods, as well as the Charge Model 5 (

SUBMITTER: van Zyl M 

PROVIDER: S-EPMC12829589 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature