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The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories

Kongsted, Jacob LU ; Osted, A; Mikkelsen, KV and Christiansen, Ove LU (2002) In Molecular Physics 100(11). p.1813-1828
Abstract
This paper presents the coupled cluster/molecular mechanics (CC/MM) and self-consistent field/molecular mechanics (SCF/MM) approaches for wavefunctions, energies and response properties. Two physically different theories are derived, the mean-field and the direct-field interaction approaches, together with expressions for the optimization condition of both variational and non-variational wavefunctions and energies. Also derived are the linear response functions at the CC/MM and SCF/MM levels of theory, and the expressions are compared with the vacuum response functions.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Molecular Physics
volume
100
issue
11
pages
1813 - 1828
publisher
Taylor & Francis
external identifiers
  • wos:000176389800017
  • scopus:0037054682
ISSN
1362-3028
DOI
10.1080/00268970110117106
language
English
LU publication?
yes
id
265ee017-3078-43f5-a93e-f9c740356284 (old id 334446)
alternative location
http://www.ingentaconnect.com/content/tandf/tmph/2002/00000100/00000011/art00017
date added to LUP
2007-10-31 09:33:14
date last changed
2017-12-10 03:48:04
@article{265ee017-3078-43f5-a93e-f9c740356284,
  abstract     = {This paper presents the coupled cluster/molecular mechanics (CC/MM) and self-consistent field/molecular mechanics (SCF/MM) approaches for wavefunctions, energies and response properties. Two physically different theories are derived, the mean-field and the direct-field interaction approaches, together with expressions for the optimization condition of both variational and non-variational wavefunctions and energies. Also derived are the linear response functions at the CC/MM and SCF/MM levels of theory, and the expressions are compared with the vacuum response functions.},
  author       = {Kongsted, Jacob and Osted, A and Mikkelsen, KV and Christiansen, Ove},
  issn         = {1362-3028},
  language     = {eng},
  number       = {11},
  pages        = {1813--1828},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories},
  url          = {http://dx.doi.org/10.1080/00268970110117106},
  volume       = {100},
  year         = {2002},
}