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For the metal atoms we explicitly include the 3d, 3p, and 3d electrons. The effect of the core electrons is included through a relativistic effective core potential. The metal basis set contains 4s, 3p, and 3d functions. For the ligand bridging the two metal atoms we include all the electrons and use 4s, 3p, and 1d functions. For the rest of the ligands we include the 2s and 2p electrons and use 2s and 2p basis functions. Further details are available upon request to authors.
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For the metal atoms we explicitly include the 3d, 3p, and 3d electrons. The effect of the core electrons is included through a relativistic effective core potential. The metal basis set contains 4s, 3p, and 3d functions. For the ligand bridging the two metal atoms we include all the electrons and use 4s, 3p, and 1d functions. For the rest of the ligands we include the 2s and 2p electrons and use 2s and 2p basis functions. Further details are available upon request to authors.
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). The magnetic orbitals used in the present calculations exhibit this orbital ordering. An exhaustive study of these two compounds will be reported in the near future.
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Magnetic coupling in (Formula presented) and (Formula presented) involves a particular orbital ordering that was earlier suggested by D. Khomskii and K. I. Kugel'; in Solid State Commun. 13, 763 (1973). The magnetic orbitals used in the present calculations exhibit this orbital ordering. An exhaustive study of these two compounds will be reported in the near future.
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