Charges derived from distributed multipole series

Research output: Contribution to journalArticle

61 Citations (Scopus)

Abstract

A novel method to calculate electrostatic charges is proposed. Partial charges are fitted to reproduce the electrostatic potential of a distributed multipole series without explicitly evaluating electrostatic potentials. The calculation is economical and results in charges reflecting the symmetry properties of charge centers and being independent of molecular orientation.

Original languageEnglish
Pages (from-to)913-917
Number of pages5
JournalJournal of Computational Chemistry
Volume12
Issue number8
DOIs
Publication statusPublished - 1991

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Electrostatics
Charge
Series
Molecular orientation
Partial
Symmetry
Calculate

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Charges derived from distributed multipole series. / Ferenczy, G.

In: Journal of Computational Chemistry, Vol. 12, No. 8, 1991, p. 913-917.

Research output: Contribution to journalArticle

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