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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

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Official URL: http://dx.doi.org/10.1063/1.2948402

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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
Subjects: Q Science > QC Physics
Divisions: Faculty of 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:
DateEvent
28 July 2008Published
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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