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Electron spin-spin coupling from multireference configuration interaction wave functions
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Gilka, Natalie, Taylor, Peter R. (Peter Robert) and Marian, Christel M. (2008) Electron spin-spin coupling from multireference configuration interaction wave functions. Journal of Chemical Physics, Volume 129 (Number 4). Article No. 044102. doi:10.1063/1.2948402 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2948402
Abstract
We present the implementation of two-electron spin-spin coupling as a quasidegenerate perturbative treatment of the Breit-Pauli spin-spin Hamiltonian. The evaluation is based on a multireference CI treatment and constitutes one of the first efforts in the calculation of this effect within a highly sophisticated consideration of both nondynamical and dynamical correlation. The extension of existing schemes for efficient calculation, in particular, of the spin-coupling elements necessitated some involved derivations, the outline of which is presented herein. Application of the program to calculations of diagonal as well as off-diagonal spin-coupling elements is illustrated with the test cases O-2 and NH. (C) 2008 American Institute of Physics.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QC Physics | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
Library of Congress Subject Headings (LCSH): | Wave functions, Electron paramagnetic resonance, Quantum chemistry | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 28 July 2008 | ||||
Dates: |
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Volume: | Volume 129 | ||||
Number: | Number 4 | ||||
Number of Pages: | 19 | ||||
Page Range: | Article No. 044102 | ||||
DOI: | 10.1063/1.2948402 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access | ||||
Funder: | Deutsche Forschungsgemeinschaft (DFG), Verband der Chemischen Industrie (Germany), Marie Curie Research Training Network, Royal Society (Great Britain) |
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