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The role of the magnetic orbitals in the calculation of the magnetic coupling constants from multireference perturbation theory methods

✍ Scribed by Angeli, Celestino; Calzado, Carmen J.

Book ID
115480313
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
955 KB
Volume
137
Category
Article
ISSN
0021-9606

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## Abstract The performance of multiconfigurational second‐order perturbation techniques is established for the calculation of small magnetic couplings in heterobinuclear complexes. Whereas CASPT2 gives satisfactory results for relatively strong magnetic couplings, the method shows important deviat