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Publication - Professor Fred Manby

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

    Citation

    Lee, SJ, Miyamoto, K, Ding, F, Manby, FR & III, TFM, 2017, ‘Density-Based Errors in Mixed-Basis Mean-Field Electronic Structure, with Implications for Embedding and QM/MM Methods’. Chemical Physics Letters, vol 213., pp. 153-158

    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.

    Full details in the University publications repository