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

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

Abstract

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).

Keywords

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

Supplementary materials

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Now Published

Equation-of-Motion Coupled-Cluster Protocol for Calculating Magnetic Properties: Theory and Applications to Single-Molecule Magnets [opens in a new tab]
Maristella Alessio, Anna I. Krylov journal article
Journal of Chemical Theory and Computation , Volume 17, Issue 7
Online publication date: Jun 30, 2021

Version History

May 05, 2021 Version 1

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The content is available under CC BY NC ND 4.0 [opens in a new tab]

DOI

10.26434/chemrxiv.14529585.v1
D O I: 10.26434/chemrxiv.14529585.v1 [opens in a new tab]

Funding

DE-SC0018910

Author’s competing interest statement

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

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