Correcting atomic charges to reproduce molecular dipoles

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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.
Funding Information
  • Grant for A.G.: Excellence Scholarship Program of the Ministry for Culture and Innovation from the source of the National Research, Development And Innovation Fund (EKOP-25).
  • Grant for A.Sz: National Research, Development and Innovation Office (NKFIH) under the Hungarian National Excellence Programme (NKKP) ADVANCED grant scheme (No. 150283.)

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