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

Christopher J R Illingworth, Kevin E B Parkes, Christopher R. Snell, G. Ferenczy, Christopher A. Reynolds

Research output: Contribution to journalArticle

14 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)12151-12156
Number of pages6
JournalJournal of Physical Chemistry A
Volume112
Issue number47
DOIs
Publication statusPublished - Nov 27 2008

Fingerprint

Polarization
polarization
dipoles
Dimers
dimers
energy
chemistry
Molecular mechanics
Water
water
Decomposition
decomposition
configurations

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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

Toward a consistent treatment of polarization in model QM/MM calculations. / Illingworth, Christopher J R; Parkes, Kevin E B; Snell, Christopher R.; Ferenczy, G.; Reynolds, Christopher A.

In: Journal of Physical Chemistry A, Vol. 112, No. 47, 27.11.2008, p. 12151-12156.

Research output: Contribution to journalArticle

Illingworth, CJR, Parkes, KEB, Snell, CR, Ferenczy, G & Reynolds, CA 2008, 'Toward a consistent treatment of polarization in model QM/MM calculations', Journal of Physical Chemistry A, vol. 112, no. 47, pp. 12151-12156. https://doi.org/10.1021/jp710168q
Illingworth, Christopher J R ; Parkes, Kevin E B ; Snell, Christopher R. ; Ferenczy, G. ; Reynolds, Christopher A. / Toward a consistent treatment of polarization in model QM/MM calculations. In: Journal of Physical Chemistry A. 2008 ; Vol. 112, No. 47. pp. 12151-12156.
@article{b9899c4bf7f341a0b23b017bc111f65b,
title = "Toward a consistent treatment of polarization in model QM/MM calculations",
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.",
author = "Illingworth, {Christopher J R} and Parkes, {Kevin E B} and Snell, {Christopher R.} and G. Ferenczy and Reynolds, {Christopher A.}",
year = "2008",
month = "11",
day = "27",
doi = "10.1021/jp710168q",
language = "English",
volume = "112",
pages = "12151--12156",
journal = "Journal of Physical Chemistry A",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "47",

}

TY - JOUR

T1 - Toward a consistent treatment of polarization in model QM/MM calculations

AU - Illingworth, Christopher J R

AU - Parkes, Kevin E B

AU - Snell, Christopher R.

AU - Ferenczy, G.

AU - Reynolds, Christopher A.

PY - 2008/11/27

Y1 - 2008/11/27

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=57449104390&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=57449104390&partnerID=8YFLogxK

U2 - 10.1021/jp710168q

DO - 10.1021/jp710168q

M3 - Article

C2 - 18986123

AN - SCOPUS:57449104390

VL - 112

SP - 12151

EP - 12156

JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

SN - 1089-5639

IS - 47

ER -