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Quasi diabatic CASSCF state functions

Fülscher, Markus P LU and Serrano-Andres, L (2002) Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson In MOLECULAR PHYSICS 100(6). p.903-909
Abstract
A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.
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author
organization
publishing date
type
Chapter in Book/Report/Conference proceeding
publication status
published
subject
in
MOLECULAR PHYSICS
volume
100
issue
6
pages
903 - 909
publisher
Taylor & Francis
conference name
Molecular Quantum Mechanics: The Right Answer for the Right Reason. An International Conference in Honour of Professor Ernest R. Davidson
external identifiers
  • wos:000174231800019
  • scopus:0037139851
ISSN
1362-3028
0026-8976
DOI
10.1080/00268970110101590
language
English
LU publication?
yes
id
f95b6aea-bc30-4d17-a608-24e3f57cd250 (old id 342512)
date added to LUP
2007-11-27 13:03:58
date last changed
2017-04-02 03:23:01
@inproceedings{f95b6aea-bc30-4d17-a608-24e3f57cd250,
  abstract     = {A new method to determine quasi diabatic (QD) CASSCF states is presented. The adiabatic states are subjected to a unitary transformation resulting from diagonalization of a state-selection operator. The latter is constructed from the overlap of the adiabatic states with a suitable set of reference states. The multi-state (MS) CASPT2 method is used to account for the dynamical correlation effects in an approach where the QD-CASSCF wave functions are used as reference states. The procedure is applied to avoided crossings in excited states of BeH, LiO and ozone. The advantages of the proposed formulation are discussed.},
  author       = {Fülscher, Markus P and Serrano-Andres, L},
  booktitle    = {MOLECULAR PHYSICS},
  issn         = {1362-3028},
  language     = {eng},
  number       = {6},
  pages        = {903--909},
  publisher    = {Taylor & Francis},
  title        = {Quasi diabatic CASSCF state functions},
  url          = {http://dx.doi.org/10.1080/00268970110101590},
  volume       = {100},
  year         = {2002},
}