Construction of exchange repulsion in terms of the wave functions at QM/MM boundary region

The Journal of Chemical Physics
Hideaki TakahashiAkihiro Morita

Abstract

We developed a simple method to calculate exchange repulsion between a quantum mechanical (QM) solute and a molecular mechanical (MM) molecule in the QM/MM approach. In our method, the size parameter in the Buckingham type potential for the QM solute is directly determined in terms of the one-electron wave functions of the solute. The point of the method lies in the introduction of the exchange core function (ECF) defined as a Slater function which mimics the behavior of the exterior electron density at the QM/MM boundary region. In the present paper, the ECF was constructed in terms of the Becke-Roussel (BR) exchange hole function. It was demonstrated that the ECF yielded by the BR procedure can faithfully reproduce the radial behavior of the electron density of a QM solute. The size parameter of the solute as well as the exchange repulsion are, then, obtained using the overlap model without any fitting procedure. To examine the efficiency of the method, it was applied to calculation of the exchange repulsions for minimal QM/MM systems, hydrogen-bonded water dimer, and H3O(+)-H2O. We found that our approach is able to reproduce the potential energy curves for these systems showing reasonable agreements with those given by accu...Continue Reading

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Apr 15, 1989·Physical Review A: General Physics·A D Becke, M R Roussel
Oct 15, 1994·Physical Review. B, Condensed Matter·J R ChelikowskyY Saad
Dec 25, 2003·Journal of the American Chemical Society·Graeme M Day, Sarah L Price
Aug 12, 2005·Chemical Reviews·Jacopo TomasiRoberto Cammi
Mar 9, 2010·Journal of Chemical Theory and Computation·Dennis M ElkingLee G Pedersen
Mar 9, 2010·Journal of Chemical Theory and Computation·Hideaki TakahashiMasayoshi Nakano

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Citations

Mar 25, 2019·The Journal of Chemical Physics·Hideaki TakahashiAkihiro Morita
Apr 9, 2018·The Journal of Chemical Physics·Hideaki TakahashiAkihiro Morita

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