Open-source tools for computational chemistry worth learning

For students starting in computational chemistry: you do not need expensive licences to learn. There are mature open-source packages for DFT, molecular dynamics and visualisation. I put together a short starter list in the comments – add yours!

Finish signup to comment

Comments

@pawel_michalski

21d

To start: an open-source quantum chemistry package for DFT, a molecular dynamics engine, and a visualisation tool for structures and orbitals. Learn one well before trying all of them.

@filip_jankowski

21d

For materials people, add a crystal structure toolkit in Python – it saves hours of scripting.