A Feynman dispersion correction: a proof of principle for MNDO

Kriebel M, Weber K, Clark T (2018)

Publication Status: Published

Publication Type: Journal article

Publication year: 2018

Journal

Journal of Molecular Modeling Springer Verlag (Germany)

Publisher: SPRINGER

Book Volume: 24

Journal Issue: 12

DOI: 10.1007/s00894-018-3874-6

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.

Authors with CRIS profile

Maximilian Kriebel Computer-Chemie-Centrum Konstantin Weber Computer-Chemie-Centrum Timothy Clark Computer-Chemie-Centrum

How to cite

APA:

Kriebel, M., Weber, K., & Clark, T. (2018). A Feynman dispersion correction: a proof of principle for MNDO. Journal of Molecular Modeling, 24(12). https://dx.doi.org/10.1007/s00894-018-3874-6

MLA:

Kriebel, Maximilian, Konstantin Weber, and Timothy Clark. "A Feynman dispersion correction: a proof of principle for MNDO." Journal of Molecular Modeling 24.12 (2018).

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