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Selected Works of Theresa Windus
Article
Active-space coupled-cluster study of electronic states of Be3
Journal of Chemical Physics (2005)
  • Karol Kowalski, Pacific Northwest National Laboratory
  • So Hirata, University of Florida
  • Marta Wloch, Michigan State University
  • Piotr Piecuch, Michigan State University
  • Theresa L. Windus, Pacific Northwest National Laboratory
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Abstract
The active-space coupled-cluster (CC) and equation-of-motion (EOM) CC methods with all single and double excitations with triple excitations defined via active orbitals (CCSDt, EOMCCSDt), as implemented with TENSOR CONTRACTION ENGINE, are applied to the challenging Be3 system, which is characterized by a large number of low-lying excited states dominated by two-electron transitions and significant high-order correlation effects in the ground electronic state. It is demonstrated that the CCSDt and EOMCCSDt methods provide an excellent description of complicated electronic quasidegeneracies present in the Be3 cluster. Different strategies for defining triple excitations within the CCSDt∕EOMCCSDt approach are discussed.
Keywords
  • excited states,
  • ground states,
  • excitation energies,
  • computer software,
  • computer simulation
Disciplines
Publication Date
2005
DOI
10.1063/1.2001656
Publisher Statement
The following article appeared in Journal of Chemical Physics 123, 7 (2005); and may be found at, doi: 10.1063/1.2001656.

Copyright 2005 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
Citation Information
Karol Kowalski, So Hirata, Marta Wloch, Piotr Piecuch, et al.. "Active-space coupled-cluster study of electronic states of Be3" Journal of Chemical Physics Vol. 123 Iss. 7 (2005) p. 1 - 7
Available at: http://works.bepress.com/theresa-windus/16/