:program:`PyMoDia` is primarily intended for educational use. Its main purpose is to produce clear and intuitive visualizations of molecular orbital structures that can be used in teaching and learning environments. Educators can perform electronic structure calculations and subsequently use :program:`PyMoDia` to generate illustrative figures or student exercises.
In addition to qualitative, textbook-style diagrams, :program:`PyMoDia` can be coupled to quantum-chemical Python packages to visualize results obtained from ab initio electronic structure calculations. At present, the direct construction of molecular orbital diagrams from quantum-chemical calculations is supported exclusively through PyQInt. This approach is intended for use with minimal basis sets, where a clear one-to-one correspondence between atomic orbitals and molecular orbitals can be established, allowing meaningful AO-MO level connections to be visualized.
Several examples demonstrating this workflow are provided in the :ref:`examples <examples>` section.
Molecular orbital diagram of CO. Script used to make this image can be found in :ref:`example <examples>`
:program:`PyMoDia` has been developed at the Eindhoven University of Technology, Netherlands.
.. toctree:: :maxdepth: 2 :caption: Contents: installation usage examples community_guidelines