ezMagnet module contains a set of scripts that automate the calculation of macroscopic magnetic properties and extraction of spin-Hamiltonian parameters from ab initio calculations.
The details of the theoretical model employed as well as benchmark results can be found in the following publication:
M. Alessio and A.I. Krylov, Equation-of-motion coupled-cluster protocol for calculating magnetic properties: Theory and applications to single-molecule magnets, J. Chem. Theo. Comp. 17, 4225-4241 (2021).
Please refer to the manual for detailed theoretical background, complete list of features, instructions on running ezMagnet, and examples.
Download ezMagnet: ezMagnet-v2.0.tar.gz
Download manual: ezMagnet_manual.pdf