Communication: Avoiding unbound anions in density functional calculations

Min Cheol Kim, Eunji Sim, Kieron Burke

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutral). This recently proposed scheme is shown to work very well for molecules, better than the common practice of restricting the basis set except for cases such as CN, where the HF density is too inaccurate due to spin contamination.

Original languageEnglish
Article number171103
JournalJournal of Chemical Physics
Volume134
Issue number17
DOIs
Publication statusPublished - 2011 May 7

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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