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Electron spin-spin coupling from multireference configuration interaction wave functions.
- Source :
-
Journal of Chemical Physics . 7/28/2008, Vol. 129 Issue 4, p044102. 19p. 8 Charts, 2 Graphs. - Publication Year :
- 2008
-
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]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 129
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 33520290
- Full Text :
- https://doi.org/10.1063/1.2948402