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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.
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author
; ; and
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
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
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
2016-04-01 12:07:37
date last changed
2023-04-05 00:12:09
@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}},
  doi          = {{10.1080/00268970110117106}},
  volume       = {{100}},
  year         = {{2002}},
}