Electron spin-spin coupling from multireference configuration interaction wave functions

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 s...

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Bibliographic Details
Published in:The Journal of chemical physics 2008-07, Vol.129 (4), p.044102-044102-19
Main Authors: Gilka, Natalie, Taylor, Peter R., Marian, Christel M.
Format: Article
Language:English
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.2948402