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The binatural orbitals of electronic transitions

Malmqvist, Per-Åke LU and Veryazov, Valera LU (2012) In Molecular Physics 110(19-20). p.2455-2464
Abstract
The well-known natural orbitals are defined as eigenfunctions of a one-particle reduced density operator, and can be obtained from a computed density matrix by diagonalization. Similarly, in this article we define the binatural orbitals, which are obtained for a pair of wave functions by a singular value decomposition of a reduced transition density matrix. The pair of states would usually be eigenstates of the electronic Hamiltonian, and the binatural orbitals then serve as a useful tool for the analysis of the transition between these states. More generally, application to any two state functions gives important information as to how the two states differ. Some examples are shown.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
binatural orbitals, electron transitions, electron correlation, RASSI, MOLCAS
in
Molecular Physics
volume
110
issue
19-20
pages
2455 - 2464
publisher
Taylor & Francis
external identifiers
  • wos:000310570200017
  • scopus:84868376123
ISSN
1362-3028
DOI
10.1080/00268976.2012.697587
language
English
LU publication?
yes
id
5a37ba30-6e01-4406-8765-8b57986a6b93 (old id 3283272)
date added to LUP
2012-12-20 12:40:53
date last changed
2017-01-01 04:18:15
@article{5a37ba30-6e01-4406-8765-8b57986a6b93,
  abstract     = {The well-known natural orbitals are defined as eigenfunctions of a one-particle reduced density operator, and can be obtained from a computed density matrix by diagonalization. Similarly, in this article we define the binatural orbitals, which are obtained for a pair of wave functions by a singular value decomposition of a reduced transition density matrix. The pair of states would usually be eigenstates of the electronic Hamiltonian, and the binatural orbitals then serve as a useful tool for the analysis of the transition between these states. More generally, application to any two state functions gives important information as to how the two states differ. Some examples are shown.},
  author       = {Malmqvist, Per-Åke and Veryazov, Valera},
  issn         = {1362-3028},
  keyword      = {binatural orbitals,electron transitions,electron correlation,RASSI,MOLCAS},
  language     = {eng},
  number       = {19-20},
  pages        = {2455--2464},
  publisher    = {Taylor & Francis},
  series       = {Molecular Physics},
  title        = {The binatural orbitals of electronic transitions},
  url          = {http://dx.doi.org/10.1080/00268976.2012.697587},
  volume       = {110},
  year         = {2012},
}