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Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Mo̸ller–Plesset perturbation theory and the second-order Douglas–Kroll–Hess transformation

✍ Scribed by Sandhoefer, Barbara; Kossmann, Simone; Neese, Frank


Book ID
120176778
Publisher
American Institute of Physics
Year
2013
Tongue
English
Weight
562 KB
Volume
138
Category
Article
ISSN
0021-9606

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## Abstract Isotropic and anisotropic magnetizabilities for noble gas atoms and a series of singlet and triplet molecules were calculated using the second‐order Douglas‐Kroll‐Hess (DKH2) Hamiltonian containing the vector potential **A** and in part using second‐order generalized unrestricted Møller