Work

Correcting atomic charges to reproduce molecular dipoles

Year: 2026

Type: article

Abstract: Electron densities are often subdivided into smaller units, which can then be allocated to atomic centers. The resulting atomic charges usually do not reproduce the total electronic dipole moment of the molecule. We describe a simple optimization procedure for finding atomic populations closest to some input atomic charges, e.g., the Mulliken or Bader ones, but reproduce the molecular dipole when the atomic coordinates are summed up weighted by the new charges. The proposed procedure can be coded by a few lines and is practically cost-less.

Source: Theoretical Chemistry Accounts

DOI: 10.1007/s00214-026-03327-4

Authors: P. R. Surján, A. Gombás, Á. Szabados

Institution: Eötvös Loránd University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $3,590

Funders: Eötvös Loránd Tudományegyetem, Nemzeti Kutatási Fejlesztési és Innovációs Hivatal, Nemzeti Kutatási, Fejlesztési és Innovaciós Alap, National Research, Development and Innovation Office