ArticleComputer physics communications2012
HPAM: Hirshfeld Partitioned Atomic Multipoles.
Article in Computer physics communications, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Application of electrostatic and multi-layer embedding in Hirshfeld atom refinements: a cost-effective approach for approximating bulk effects in crystalline environments.Journal of applied crystallography · 2026Article
- Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods.RSC advances · 2026Article
- How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?RSC advances · 2025Article
- Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.Physical chemistry chemical physics : PCCP · 2020Article
- Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.Journal of chemical information and modeling · 2018Article
- Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.The journal of physical chemistry. A · 2015Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
An implementation of the Hirshfeld (HD) and Hirshfeld-Iterated (HD-I) atomic charge density partitioning schemes is described. Atomic charges and atomic multipoles are calculated from the HD and HD-I atomic charge densities for arbitrary atomic multipole rank l(max) on molecules of arbitrary shape and size. The HD and HD-I atomic charges/multipoles are tested by comparing molecular multipole moments and the electrostatic potential (ESP) surrounding a molecule with their reference ab initio values. In general, the HD-I atomic charges/multipoles are found to better reproduce ab initio electrostatic properties over HD atomic charges/multipoles. A systematic increase in precision for reproducing ab initio electrostatic properties is demonstrated by increasing the atomic multipole rank from l(max) = 0 (atomic charges) to l(max) = 4 (atomic hexadecapoles). Both HD and HD-I atomic multipoles up to rank l(max) are shown to exactly reproduce ab initio molecular multipole moments of rank L for L ≤ l(max). In addition, molecular dipole moments calculated by HD, HD-I, and ChelpG atomic charges only (l(max) = 0) are compared with reference ab initio values. Significant errors in reproducing ab initio molecular dipole moments are found if only HD or HD-I atomic charges used.
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Registered trials
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