Program components

This chapter provides an overview of the different components of the HQS NMR Tool Python library.

• A molecule input is used to define parameters for NMR calculations.
• A function for setting up the spin Hamiltonian is available.
• Different solvers are accessible to do the actual NMR calculations.
• All the data created can be stored in different datatypes.
• A convenience function is provided for quick and easy spectra calculations.