Examples
The best way to learn about HQS NMR Tool is to go through our example notebooks. You can find information on how to download and run the examples in the basic usage section of our HQStage documentation. The following examples are available:
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1_getting_started: Introduces the main routines of
HQS NMR Tool. These are mostly automated and include all you need to simulate NMR spectra. -
2_customization: Explains customization options, e.g., to decrease runtime or improve resolution by discussing the solver strategies employed. This includes the clustering approach and the frequency-based implementation.
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3_spin_lattice_models: Showcases how to extend the provided functionality to spin lattice models.
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4_high_symmetry_molecules: Details the special case of a highly symmetric, strongly coupled molecule where the clustering approach fails and how to obtain the correct result.
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5_user_defined_solver: Allows to add a custom solver to the framework provided by the
HQS NMR Tool. -
6_struqture_nmr_hamiltonian: Elaborates on the clustering methods in more detail and how to use it to obtain cluster Spin Hamiltonians in a
struqtureformat.