Toward a consistent treatment of polarization in model QM/MM calculations

Illingworth, C. J.R. , Parkes, K. E. B., Snell, C. R., Ferenczy, G. G. and Reynolds, C. A. (2008) Toward a consistent treatment of polarization in model QM/MM calculations. Journal of Physical Chemistry A, 112(47), pp. 12151-12156. (doi: 10.1021/jp710168q) (PMID:18986123)

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.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Illingworth, Dr Chris
• Authors: Illingworth, C. J.R., Parkes, K. E. B., Snell, C. R., Ferenczy, G. G., and Reynolds, C. A.
• College/School: College of Medical Veterinary and Life Sciences > School of Infection & Immunity; College of Medical Veterinary and Life Sciences > School of Infection & Immunity > Centre for Virus Research
• Journal Name: Journal of Physical Chemistry A
• Publisher: American Chemical Society
• ISSN: 1089-5639
• ISSN (Online): 1520-5215
• Published Online: 06 November 2008