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Coupled cluster/molecular mechanics method: Implementation and application to liquid water.

Kongsted, Jacob LU ; Osted, A ; Mikkelsen, K V and Christiansen, Ove LU (2003) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 107(14). p.2578-2588
Abstract
In this paper, we present theory and implementation of the first method which combines coupled cluster and molecular mechanics (CC/MM) theory. By introducing the interactions between the solute (QM) and the solvent (MM) molecules into a coupled cluster Lagrangian, we calculate interaction and solvation energies of condensed phase molecules. Also, we derive a hierarchy in the coupling between the two subsystems and thereby study the importance of including the solvent polarization directly into the optimization conditions of the solute wave function for calculation of energies. The method is tested on the water dimer. Furthermore, calculations of the interaction and solvation energies of liquid water are presented.
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author
publishing date
type
Contribution to journal
publication status
published
subject
in
The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
volume
107
issue
14
pages
2578 - 2588
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:0037431236
ISSN
1520-5215
DOI
10.1021/jp022171r
language
English
LU publication?
no
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
0bb2da79-2e99-4f0f-a96a-7b2ab85611be (old id 128761)
date added to LUP
2016-04-01 16:15:20
date last changed
2020-01-12 19:11:38
@article{0bb2da79-2e99-4f0f-a96a-7b2ab85611be,
  abstract     = {In this paper, we present theory and implementation of the first method which combines coupled cluster and molecular mechanics (CC/MM) theory. By introducing the interactions between the solute (QM) and the solvent (MM) molecules into a coupled cluster Lagrangian, we calculate interaction and solvation energies of condensed phase molecules. Also, we derive a hierarchy in the coupling between the two subsystems and thereby study the importance of including the solvent polarization directly into the optimization conditions of the solute wave function for calculation of energies. The method is tested on the water dimer. Furthermore, calculations of the interaction and solvation energies of liquid water are presented.},
  author       = {Kongsted, Jacob and Osted, A and Mikkelsen, K V and Christiansen, Ove},
  issn         = {1520-5215},
  language     = {eng},
  number       = {14},
  pages        = {2578--2588},
  publisher    = {The American Chemical Society (ACS)},
  series       = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory},
  title        = {Coupled cluster/molecular mechanics method: Implementation and application to liquid water.},
  url          = {http://dx.doi.org/10.1021/jp022171r},
  doi          = {10.1021/jp022171r},
  volume       = {107},
  year         = {2003},
}