The binatural orbitals of electronic transitions
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/3283272
- author
- Malmqvist, Per-Åke LU and Veryazov, Valera LU
- organization
- publishing date
- 2012
- 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
- 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
- 5a37ba30-6e01-4406-8765-8b57986a6b93 (old id 3283272)
- date added to LUP
- 2016-04-01 11:16:02
- date last changed
- 2023-01-25 23:59:11
@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}}, keywords = {{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}}, doi = {{10.1080/00268976.2012.697587}}, volume = {{110}}, year = {{2012}}, }