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Electron spin-spin coupling from multireference configuration interaction wave functions
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DOI：10.1063/1.2948402.png)
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摘要
En 中文
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.
Keyword:
FIELD SPLITTING PARAMETERS
GAUSSIAN-BASIS SETS
CORRELATED MOLECULAR CALCULATIONS
AB-INITIO CALCULATIONS
FINE-STRUCTURE
EFFICIENT GENERATION
MATRIX-ELEMENTS
STATE
PREDISSOCIATION
DERIVATIVES
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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