Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations
Exchange coupling constants (J) are fundamental to the understanding of spin spectra of magnetic systems. Here, we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. J values calculated from CC in...
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Veröffentlicht in: | The Journal of chemical physics 2020-06, Vol.152 (23), p.234115-234115 |
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Hauptverfasser: | , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | Exchange coupling constants (J) are fundamental to the understanding of spin spectra of magnetic systems. Here, we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. J values calculated from CC in this fashion converge smoothly toward the full configuration interaction result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary equation-of-motion CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context. |
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ISSN: | 0021-9606 1089-7690 |
DOI: | 10.1063/1.5144696 |