The binatural orbitals of electronic transitions
(2012) In Molecular Physics 110(1920). p.24552464 Abstract
 The wellknown natural orbitals are defined as eigenfunctions of a oneparticle 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:
http://lup.lub.lu.se/record/3283272
 author
 Malmqvist, PerÅke ^{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
 1920
 pages
 2455  2464
 publisher
 Taylor & Francis
 external identifiers

 wos:000310570200017
 scopus:84868376123
 ISSN
 13623028
 DOI
 10.1080/00268976.2012.697587
 language
 English
 LU publication?
 yes
 id
 5a37ba306e01440687658b57986a6b93 (old id 3283272)
 date added to LUP
 20121220 12:40:53
 date last changed
 20180107 05:03:01
@article{5a37ba306e01440687658b57986a6b93, abstract = {The wellknown natural orbitals are defined as eigenfunctions of a oneparticle 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, PerÅke and Veryazov, Valera}, issn = {13623028}, keyword = {binatural orbitals,electron transitions,electron correlation,RASSI,MOLCAS}, language = {eng}, number = {1920}, pages = {24552464}, 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}, }