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Linear response functions for coupled cluster/molecular mechanics including polarization interactions.

Kongsted, Jacob LU ; Osted, A; Mikkelsen, K V and Christiansen, Ove LU (2003) In Journal of Chemical Physics 118(4). p.1620-1633
Abstract
We present the first implementation of linear response theory for the coupled cluster/molecular mechanics (CC/MM) method. This model introduces polarization effects into a quantum mechanical/molecular mechanical (QM/MM) framework using a self-consistent procedure while electrostatic effects are modeled by assigning partial charges to the MM molecules and a van der Waals potential describes dispersion and short range repulsion. The quantum mechanical subsystem is described using coupled cluster electronic structure methods. The response theory for the calculation of molecular properties for such a model is described and implemented at the coupled cluster singles and doubles (CCSD) level. Sample calculations of excitation energies,... (More)
We present the first implementation of linear response theory for the coupled cluster/molecular mechanics (CC/MM) method. This model introduces polarization effects into a quantum mechanical/molecular mechanical (QM/MM) framework using a self-consistent procedure while electrostatic effects are modeled by assigning partial charges to the MM molecules and a van der Waals potential describes dispersion and short range repulsion. The quantum mechanical subsystem is described using coupled cluster electronic structure methods. The response theory for the calculation of molecular properties for such a model is described and implemented at the coupled cluster singles and doubles (CCSD) level. Sample calculations of excitation energies, transition moments and frequency dependent polarizabilities for liquid water are presented. Finally, we consider the development of a parameter independent iterative self-consistent CC/MM model where the properties calculated by CC/MM response theory are used in the QM/MM interaction Hamiltonian. ©2003 American Institute of Physics. (Less)
Please use this url to cite or link to this publication:
author
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
118
issue
4
pages
1620 - 1633
publisher
American Institute of Physics
external identifiers
  • scopus:0037460275
ISSN
0021-9606
DOI
10.1063/1.1529680
language
English
LU publication?
no
id
04071ed5-8c87-4364-9066-cf67fc322b42 (old id 128755)
date added to LUP
2007-07-17 11:31:02
date last changed
2018-01-07 05:46:13
@article{04071ed5-8c87-4364-9066-cf67fc322b42,
  abstract     = {We present the first implementation of linear response theory for the coupled cluster/molecular mechanics (CC/MM) method. This model introduces polarization effects into a quantum mechanical/molecular mechanical (QM/MM) framework using a self-consistent procedure while electrostatic effects are modeled by assigning partial charges to the MM molecules and a van der Waals potential describes dispersion and short range repulsion. The quantum mechanical subsystem is described using coupled cluster electronic structure methods. The response theory for the calculation of molecular properties for such a model is described and implemented at the coupled cluster singles and doubles (CCSD) level. Sample calculations of excitation energies, transition moments and frequency dependent polarizabilities for liquid water are presented. Finally, we consider the development of a parameter independent iterative self-consistent CC/MM model where the properties calculated by CC/MM response theory are used in the QM/MM interaction Hamiltonian. ©2003 American Institute of Physics.},
  author       = {Kongsted, Jacob and Osted, A and Mikkelsen, K V and Christiansen, Ove},
  issn         = {0021-9606},
  language     = {eng},
  number       = {4},
  pages        = {1620--1633},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {Linear response functions for coupled cluster/molecular mechanics including polarization interactions.},
  url          = {http://dx.doi.org/10.1063/1.1529680},
  volume       = {118},
  year         = {2003},
}