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Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches |
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| Authors: | Francesc Illas Ibério P. R. Moreira Coen de Graaf Vincenzo Barone |
| Affiliation: | (1) Departament de Química Física i Centre de Recerca en Química Teòrica, Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain, ES;(2) Dipartimento di Chimica, Università Federico II, Via Mezzocannone 4, 80134 Naples, Italy, IT |
| Abstract: | |
| Keywords: | : Magnetic coupling Broken symmetry approach DFT UHF DDCI |
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