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DiAtomic is an open-source Python library that contains useful routines for performing various diatomic molecule computations. It supports an object-oriented approach providing simple functionality and efficiently vectorized code. It can be used to:

• compute the energy eigenvalues and eigenvectors (by solving the radial Schrodinger equation) for a single electronic state or an arbitrary number of coupled states
• compute the transition frequencies when either PECs or term values are available
• fit of the computed energy levels to the experimental data

To install: call Python pip from the command line:

pip install diatomic-computations

Documentation: Detailed version

Example notebooks: Jupyter notebooks

Source: Python source

Cite as:

I. Havalyova and A. Pashov: Аn open-source Python library for calculating energy levels and spectra of diatomic molecules (2020) https://github.com/ihavalyova/Diatomic

Graphical user interface