1. Electron spin-spin coupling from multireference configuration interaction wave functions.
- Author
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Gilka, Natalie, Taylor, Peter R., and Marian, Christel M.
- Subjects
- *
PHYSICAL & theoretical chemistry , *WAVE functions , *ELECTRONS , *ELECTRON-electron interactions , *MATHEMATICAL models , *MATHEMATICAL statistics - 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 O2 and NH. [ABSTRACT FROM AUTHOR]
- Published
- 2008
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