Density-Based Errors in Mixed-Basis Mean-Field Electronic Structure, with Implications for Embedding and QM/MM Methods

Sebastian J.R. Lee, Kaito Miyamoto, Feizhi Ding, Frederick R. Manby, Thomas F. Miller III

Research output: Contribution to journalArticle (Academic Journal)

4 Citations (Scopus)
252 Downloads (Pure)

Abstract

We consider mean-field electronic structure calculations with subsystems that employ different atomic-orbital basis sets. A major source of error arises in charge-manifestation reactions (including ionization, electron attachment, or deprotonation) due to electronic density artifacts at the subsystem interface. The underlying errors in the electronic density can be largely eliminated with Fock-matrix corrections or by avoiding the use of a minimal basis set in the low-level region. These corrections succeed by balancing the electronegativity of atoms at the subsystem interface, much as link-atoms in QM/MM calculations rely upon balancing the electronegativity of atoms in the truncated QM region.
Original languageEnglish
Pages (from-to)153-158
Number of pages8
JournalChemical Physics Letters
Volume213
Issue number1-3
Early online date19 Apr 2017
DOIs
Publication statusPublished - 1 Sep 2017

Keywords

  • mixed basis
  • embedding
  • DFT
  • QM/MM
  • embedded mean-field theory

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