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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
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, 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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