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A Feynman dispersion correction: a proof of principle for MNDO
Maximilian Kriebel1, Konstantin Weber1, Timothy Clark2
1Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Department Chemie und Pharmazie, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr 25, 91052, Erlangen, Germany.
Abstract:
A dispersion correction is introduced and tested for MNDO. The shift in electron density caused by the interaction between oscillating dipoles in the London picture of dispersion is mimicked by adding a small r-7-dependent attractive nucleus-electron potential to the core Hamiltonian. This potential results in a shift in electron density similar to that used by Feynman to explain dispersion. The resulting parameterized self-consistent and inherently multicenter treatment (MNDO-F) gives good results for CHNO compounds that do not exhibit hydrogen bonds, which MNDO cannot reproduce. This "Feynman" dispersion correction is also applicable to Hartree-Fock and density functional theory. Graphical abstract The MNDO-F optimized geometry for a C60-fullerene tetramer in a tetrahedral configuration.
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