ParaMag.jl is a Julia package for the simulation of magnetic properties of open-shell paramagnetic molecules. Currently, two different computational models are supported: Spin Hamiltonians and ligand field theory.

A specialty of the code are higher-order derivatives of the Helmholtz free energy, which arise in the form of hypersusceptibilities and in the context of describing field-dependent chemical shieldings in NMR spectra of paramagnetic molecules.

Some functionality (e.g. reading ligand field parameters from an ORCA AILFT output file) requires the OutputParser.jl package.

If you use ParaMag.jl in your research, please cite

Lang et al.: Theory of Field-Dependent NMR Shifts in Paramagnetic Molecules