Coupled cluster/molecular mechanics method: Implementation and application to liquid water.
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/128761
- author
- Kongsted, Jacob LU ; Osted, A ; Mikkelsen, K V and Christiansen, Ove LU
- publishing date
- 2003
- 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
- 2022-02-20 04:50:44
@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}}, }