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A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions

Stålring, Jonna; Bernhardsson, Anders and Malmqvist, Per-Åke LU (2002) In Journal of Chemical Physics 117(3). p.1010-1016
Abstract
A new theoretical approach to two-photon transition intensities at the multiconfigurational self-consistent field (MCSCF) level of theory, is described in detail. The fundamental property of an MCSCF wave function, that it is possible to define the response equations for an excited state, is a prerequisite. The method requires solely first-order multiconfigurational response calculations, because the equations involve the response of both the initial and final state. However, the method is approximate as the coupling between the +omega and -omega parts of the linear response is disregarded. The complete active space state interaction (CASSI) method is applied in the evaluation of the involved matrix elements. To illustrate the performance... (More)
A new theoretical approach to two-photon transition intensities at the multiconfigurational self-consistent field (MCSCF) level of theory, is described in detail. The fundamental property of an MCSCF wave function, that it is possible to define the response equations for an excited state, is a prerequisite. The method requires solely first-order multiconfigurational response calculations, because the equations involve the response of both the initial and final state. However, the method is approximate as the coupling between the +omega and -omega parts of the linear response is disregarded. The complete active space state interaction (CASSI) method is applied in the evaluation of the involved matrix elements. To illustrate the performance and the requirements of this method, it was used to determine TP transitions in trans-1,3-butadiene and trans-stilbene. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
117
issue
3
pages
1010 - 1016
publisher
American Institute of Physics
external identifiers
  • wos:000176600500006
  • scopus:0037101152
ISSN
0021-9606
DOI
10.1063/1.1485724
language
English
LU publication?
yes
id
56dde256-e0a5-4aff-ab20-f17bc9d1208c (old id 334133)
date added to LUP
2007-11-09 12:12:12
date last changed
2017-01-01 04:51:15
@article{56dde256-e0a5-4aff-ab20-f17bc9d1208c,
  abstract     = {A new theoretical approach to two-photon transition intensities at the multiconfigurational self-consistent field (MCSCF) level of theory, is described in detail. The fundamental property of an MCSCF wave function, that it is possible to define the response equations for an excited state, is a prerequisite. The method requires solely first-order multiconfigurational response calculations, because the equations involve the response of both the initial and final state. However, the method is approximate as the coupling between the +omega and -omega parts of the linear response is disregarded. The complete active space state interaction (CASSI) method is applied in the evaluation of the involved matrix elements. To illustrate the performance and the requirements of this method, it was used to determine TP transitions in trans-1,3-butadiene and trans-stilbene.},
  author       = {Stålring, Jonna and Bernhardsson, Anders and Malmqvist, Per-Åke},
  issn         = {0021-9606},
  language     = {eng},
  number       = {3},
  pages        = {1010--1016},
  publisher    = {American Institute of Physics},
  series       = {Journal of Chemical Physics},
  title        = {A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions},
  url          = {http://dx.doi.org/10.1063/1.1485724},
  volume       = {117},
  year         = {2002},
}