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), S. Kotaru, M. Alessio, S. Kaehler, and A.I. Krylov Magnetic exchange interactions in binuclear and tetranuclear iron (III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians J. Comp. Chem. 44, 367–380 (2023), and S. Kaehler, A. Cebreiro, P. Pokhilko, D. Casanova, and A.I. Krylov, State-interaction approach for evaluating g-tensors within EOM-CC and RAS-CI frameworks: Theory and benchmarks, J. Phys. Chem. A, submitted (2023).

Please refer to the manual for detailed theoretical background, complete list of features, instructions on running ezMagnet, and examples.

Watch webinar describing ezMagnet by Dr. Maristella Alessio

Download ezMagnet: ezMagnet-v3.0.tar.gz

Download manual: ezMagnet_manual.pdf