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Tutorials

Welcome! This corner of the site gathers a set of short tutorials that extend the official documentation of several third‑party programs. They are not meant to replace the original manuals, but just to show how the concepts can be applied to the specific workflows I find useful.

Why not stick to the original manuals?

This is a good question, for which I have a few answers:

  1. These tutorials act as a friendly supplement to the manuals. I take the official docs of each program, read them, and add step‑by‑step examples that helped me get things done. That way I also get to clarify aspects which I find unclear in the manual.
  2. The tutorials are focused on real tasks and every guide walks through a workflow that I actually use, hoping it might be handy for anyone working with the same software.
  3. I like learning from examples, so having production-ready input files is handy.

You may also wonder why am I not contributing to the original manuals myself to make them clearer, instead of writing everything from scratch. The short answer: I do plan on contributing to the original documentation, but I find it easier to make my own tutorials following my own style guides and then adapting them to fit the original documentation.

Who Might Find This Helpful?

These tutorials (will hopefully) cover a variety of computational chemistry packages and (maybe) programming languages that I often use. As such, I suspect the target audience would be:

  • Any computational material scientist and theoretical chemist tackling similar tasks using one of the listed programs who is looking for a quick, practical reference.
  • Students who prefer learning through concrete examples next to a manual.

Can I use this text?

All tutorial text is released under the Creative Commons Attribution‑ShareAlike 4.0 International (CC‑BY‑SA 4.0) license. In short, the license allows anyone to copy, redistribute, remix, transform, and build upon the material for any purpose, provided they give appropriate credit to the original creator. Any adaptations must be shared under the same CC‑BY‑SA 4.0 license, ensuring that downstream users receive the same freedoms.

You can read the full license here: https://creativecommons.org/licenses/by-sa/4.0/

Note: The introductory text was drafted with the help of Lumo, an AI assistant made by Proton.