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Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets
preprintsubmitted on 03.05.2021, 16:24 and posted on 05.05.2021, 11:18 by Maristella Alessio, Anna Krylov
The manuscript presents our recent methodological developments that enable calculations of macroscopic magnetic properties within the equation-of-motion coupled-cluster (EOM-CC) framework. The methodology is illustrated by applications to transition-metal compounds (single-molecule magnets, SMMs).