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

preprint
submitted 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).

Funding

DE-SC0018910

History

Email Address of Submitting Author

malessio@usc.edu

Institution

University of Southern California

Country

US

ORCID For Submitting Author

0000-0002-0663-5387

Declaration of Conflict of Interest

A. Krylov is the president and a part-owner of Q-Chem, Inc.