Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets

05 May 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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).


Single-Molecule Magnets Organometal...
magnetic properties
spin-orbital coupling
equation-of-motion coupled cluster method
Electron Correlation Calculation
Electronic structure analysis

Supplementary materials

SI-sim fe paper


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