Multireference equation of motion coupled cluster benchmark study of magnetic model systems
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Date
2018-04-15
Authors
Wu, Siyuan
Steffen, Johnathan
Hu, Piaoyu
Nooijen, Marcel
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
The 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.
Description
The final publication is available at Elsevier via http://dx.doi.org/10.1016/j.comptc.2018.03.009 © 2018. This manuscript version is made available under the CC-BY-NC-ND 4.0 license https://creativecommons.org/licenses/by-nc-nd/4.0/
Keywords
Coupled cluster, Equation of motion, Magnetic model systems, Multireference