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
Hauptverfasser: Schurkus, Henry, Chen, Dian-Teng, Cheng, Hai-Ping, Chan, Garnet, Stanton, John
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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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.5144696