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Toward a Consistent Treatment of Polarization in Model QM/MM Calculations

Illingworth, Christopher JR and Parkes, Kevin EB and Snell, Christopher R and Ferenczy, György G and Reynolds, Christopher A (2008) 'Toward a Consistent Treatment of Polarization in Model QM/MM Calculations.' The Journal of Physical Chemistry A, 112 (47). pp. 12151-12156. ISSN 1089-5639

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Abstract

The concept of model chemistries within hybrid QM/MM calculations has been addressed through analysis of the polarization energy determined by two distinct approaches based on (i) induced charges and (ii) induced dipoles. The quantum mechanical polarization energy for four configurations of the water dimer has been determined for a range of basis sets using Morokuma energy decomposition analysis. This benchmark value has been compared to the fully classical polarization energy determined using the induced dipole approach, and the molecular mechanics polarization energy calculated using induced charges within the MM region of hybrid QM/MM calculations. From the water dimer calculations, it is concluded that the induced charge approach is consistent with medium sized basis set calculations whereas the induced dipole approach is consistent with large basis set calculations. This result is highly relevant to the concept of QM/MM model chemistries. © 2008 American Chemical Society.

Item Type: Article
Uncontrolled Keywords: Water; Quantum Theory; Models, Chemical
Subjects: Q Science > QH Natural history > QH301 Biology
Divisions: Faculty of Science and Health
Faculty of Science and Health > Life Sciences, School of
SWORD Depositor: Elements
Depositing User: Elements
Date Deposited: 07 Oct 2011 14:32
Last Modified: 15 Jan 2022 00:31
URI: http://repository.essex.ac.uk/id/eprint/935

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