Tutorial author: Euan Bassey
Marie Skłodowska-Curie Postdoctoral Research Fellow, Centre de RMN à Très Hauts Champs de Lyon

This tutorial covers the calculation of Fermi contact (hyperfine) NMR shifts in paramagnetic materials using the CRYSTAL periodic DFT code. It is aimed at users with some prior experience of DFT calculations. To get started, download the tutorial PDF. The ZIP file is organised into three parts: automated input-generation scripts and settings, Braid2 Slurm run scripts for CRYSTAL, and shift-processing notebook/data examples, plus the full handout PDF.

Resource Description
Download tutorial handout (PDF) Full written tutorial handout
Download all materials (ZIP) All scripts, input files, and example data.
pNMR seminar slides (PPTX) Slides from Euan's CCP-NC Online Seminar on pNMR — not directly part of this tutorial but may be useful background.
Show full ZIP contents (folders and files) 

Tutorial_Fermi_Contact_Shifts.zip
├── CRYSTAL_Tutorial_Handout_ENB_June2024.pdf
├── Automated_INPUTs/
│   ├── README.md
│   ├── POSCAR
│   ├── basis_H_to_Zn.dat
│   ├── ferro_poscar2inp.py
│   ├── spinflipper.py
│   ├── nmr_input_settings.json
│   ├── nmr_spinflip_input_settings.json
│   └── casm_mag_settings.json
├── CRYSTAL_bash_scripts_Braid2/
│   ├── c17_scf.sh
│   ├── c17_prop.sh
│   ├── c17_lock_relax_prop.sh
│   └── c17_flip_prop.sh
└── Shift_Processing_Scripts/
    ├── SCRIPT_Shift_Calculator_Example_V1_20240606.ipynb
    ├── TXT_SpinDens_Table_Ferro_Hyb20_20240608.txt
    └── TXT_SpinDens_Table_Ferro_Hyb35_20240608.txt

Disclaimer: The scripts and input files provided in this tutorial are offered as-is. Users are solely responsible for reviewing, understanding, and adapting any code or scripts before running them on their own systems. No liability is accepted for any consequences arising from the use of these materials.

If you have any feedback on this tutorial — corrections, suggestions, or questions — please get in touch with us.