Home#
simpnmr is a Python package for analysing the solution NMR of paramagnetic
metal complexes with computational chemistry.
Use it to:
predict pNMR spectra — both chemical shifts and paramagnetic relaxation enhancement (PRE) — from quantum-chemistry output (ORCA, Gaussian)
assist the assignment of experimental paramagnetic peaks
extract the full magnetic susceptibility tensor from experimental shifts
derive spin-Hamiltonian parameters for mononuclear complexes, from variable-temperature (VT) pNMR data
Installation instructions, workflows, and practical guidance for running
prediction and fitting calculations with simpnmr.
Downloadable example materials for the SimpNMR tutorials and workshop, provided as ready-to-use files from the repository.
Internal architecture, contribution guidelines, and maintenance notes for developers and advanced users.
Downloadable YAML templates for common prediction and fitting workflows. Modify the file to run your own calculations with minimal setup.
Citation#
If you use simpnmr in academic work, please cite the preprint and state the
version you used (shown by simpnmr --version):
SimpNMR, ChemRxiv (2026), doi:10.26434/chemrxiv.15001463.
License and disclaimer
SimpNMR is free software released under the GNU General Public License
v3.0 (see the LICENSE file in the repository). It is provided “as is”,
without warranty of any kind, express or implied, including but not limited
to the warranties of merchantability and fitness for a particular purpose. To
the maximum extent permitted by law, the authors and the Suturina Group
accept no liability for any claim, damage, or other loss arising from the
use of this software or of any results it produces. Users are responsible for
independently validating all computed results before relying on them.