Code to support the paper: A. Fabrizio, A. Grisafi, B. Meyer, M. Ceriotti, and C. Corminboeuf, “Electron density learning of non-covalent systems”, Chem. Sci. 10, 9492 (2019)
-
Updated
May 3, 2021 - Python
#
basis-sets
Here are 2 public repositories matching this topic...
A library to parse CP2K basis sets and GTH pseudopotentials, which also comes with a webserver to find out and select a basis set and its matching pseudopotential for your CP2K calculations.
-
Updated
Aug 6, 2024 - Python
Improve this page
Add a description, image, and links to the basis-sets topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the basis-sets topic, visit your repo's landing page and select "manage topics."