EPRoducer

EPRoducer is a set of tools to compute and analyze the EPR (Electron Paramagnetic Resonance) parameters of radicals. It runs the ORCA calculations of the g-values and hyperfine couplings, predicts the EPR spectra with EasySpin, and finds which radical candidates, and in which proportions, explain an experimental spectrum. All the tools are available from the terminal as eproducer <function> (see Command-line interface).

Workflow

  1. Prepare the structures of the radical candidates, by hand or from npz datasets (eproducer.g_valsetup).

  2. Optimize them and compute their g-values, hyperfine couplings and frequencies with ORCA: gval_workflow, or gval_dataset for many radicals of npz datasets.

  3. Predict the spectrum of each candidate with EasySpin: extract_EPRspec.

  4. Summarize the results and compare them with the experiments: gval_postpro and eproducer.postpro.

  5. Fit the experimental spectrum with the candidates: eproducer.best_fit.

The tutorial goes through these steps with a real example, and Theory and methods explains the physics behind them: how the EPR parameters are computed from first principles, how EasySpin turns them into spectra, and how EPRoducer decomposes a measured spectrum into the spectra of the candidates.

Package overview

  • eproducer

    • g_valsetup: structure utilities for the g-value calculations (connectivity, radical location, atoms for the hyperfine couplings, extraction of structures from npz datasets).

    • postpro: post-processing of the ORCA outputs (g-values, tables, comparison of spectra, bond dissociation enthalpies).

    • best_fit: fit of computed spectra to experimental ones.

    • bonds2npz: bonds and molecular IDs for npz datasets.

    • miscellaneous: shell command execution and other helpers.

    • eproducer.ase_utils: molecular geometry tools built on top of ASE.

    • eproducer.cli: the eproducer command.

    • Shell scripts: ORCA and EasySpin workflows and post-processing.

Content

Indices and tables