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dc.contributor.authorWu, Siyuan
dc.contributor.authorSteffen, Johnathan
dc.contributor.authorHu, Piaoyu
dc.contributor.authorNooijen, Marcel 13:37:10 (GMT) 13:37:10 (GMT)
dc.descriptionThe final publication is available at Elsevier via © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license
dc.description.abstractThe multireference equation of motion coupled cluster (MREOM-CC) approach including spin-orbit coupling is applied to magnetic model systems FArO, FArOF and FArFOH, and compared to benchmark multireference Configuration Interaction (MRCI) approaches in the case of FArO. In the MREOM calculations, convenient high-spin states provide reference reduced density matrices, that are used to obtain a sequence of similarity transformations of the Hamiltonian. All low-lying magnetic states are obtained subsequently from a compact diagonalization of the transformed Hamiltonian. The accuracy of MREOM is shown to be comparable to MRCI+Q, but the approach is significantly more efficient for systems with a large number of electronic states. Moreover, MREOM is nearly size-consistent and this allows one to perform meaningful calculations of the strength of the magnetic coupling in the weak coupling limit.en
dc.description.sponsorshipNatural Sciences and Engineering Research Council of Canada (NSERC) Discovery granten
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 International*
dc.subjectCoupled clusteren
dc.subjectEquation of motionen
dc.subjectMagnetic model systemsen
dc.titleMultireference equation of motion coupled cluster benchmark study of magnetic model systemsen
dcterms.bibliographicCitationWu, S., Steffen, J., Hu, P., & Nooijen, M. (2018). Multireference equation of motion coupled cluster benchmark study of magnetic model systems. Computational and Theoretical Chemistry, 1130, 160–174.
uws.contributor.affiliation1Faculty of Scienceen

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