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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 language | English |
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Pages (from-to) | 153-158 |
Number of pages | 8 |
Journal | Chemical Physics Letters |
Volume | 213 |
Issue number | 1-3 |
Early online date | 19 Apr 2017 |
DOIs | |
Publication status | Published - 1 Sept 2017 |
Keywords
- mixed basis
- embedding
- DFT
- QM/MM
- embedded mean-field theory
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Dive into the research topics of 'Density-Based Errors in Mixed-Basis Mean-Field Electronic Structure, with Implications for Embedding and QM/MM Methods'. Together they form a unique fingerprint.Projects
- 2 Finished
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Embedded mean-field theory: chemical simulation in complex environments
Manby, F. R. (Principal Investigator)
1/02/15 → 31/05/18
Project: Research
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Scalable electronic structure theory: the embedded electron-pair approximation
Manby, F. R. (Principal Investigator)
1/05/13 → 1/05/16
Project: Research