Tutorials#

This section provides two hands-on tutorials, each following one complex through the SimpNMR workflows. They differ in how the hyperfine coupling is obtained — the point-dipole approximation for a lanthanide, or DFT-calculated tensors for a transition metal. Each tutorial is self-contained: the input files are shown inline, so you can copy them into a working directory and run the workflows immediately — there is no bundle to download.

Dy(III) — point-dipole approximation

A dysprosium(III) complex: shift prediction, PCS isosurface, prediction with relaxation, and susceptibility fitting, with hyperfine tensors computed from geometry (method: pdip).

Dy(III) complex: the point-dipole approximation
Fe(II) — DFT hyperfine tensors

An iron(II) complex: variable-temperature susceptibility fitting and spin-Hamiltonian extraction, with hyperfine tensors read from a DFT calculation (method: dft).

Fe(II) complex: DFT-calculated hyperfine tensors

Notes on the examples#

  • Input files are reproduced inline in each tutorial and created by copy-paste.

  • A few large ab-initio or spectrometer output files are too big to paste; those are offered as individual file downloads where they are used.

  • Output directories are generated locally when you run each workflow.