About this project.

TL;DR: This project, develloped by Pierre Beaujean, provides an easy way to select matching basis sets and GTH pseudopotentials for your CP2K calculation. For the rest, go to the basis set exchange 😃

What?

Info

If you are not familiar with the concept of basis set and pseudopotentials, check out this introduction.

Why CP2K?

CP2K is a quantum chemistry program that can perform atomistic simulations. It is especially known for mixing Gaussian and plane wave approaches, which are useful to perform ab initio molecular dynamics, among others.

Why this if there is the basis set exchange?

The basis set exchange (BSE), developed by MolSSI is a trustworthy provider of basis sets and effective core potentials (ECP) since a long time ago. It even provides an output for CP2K. In fact, this project has no intention of replacing the BSE, and users should happily continue to use it to fetch ECP and all-electron basis sets (don't forget to use the ALL potential if needed, thought).

However, CP2K calculations can also use a pair of matching GTH potentials and corresponding basis sets. This is actually one of the first thing you learn when you try to use the CP2K program. They are not available in the BSE, so this is where this project is useful, by allowing the users to look through the library of available basis sets and pseudopotentials with a web interface similar to the BSE.

Behind the scene, it also provides a library to read, write and store CP2K basis sets and potentials.

Alternatives?

• The official cp2k-data repository, which might contain more up to date version of GTH potentials.
• This webpage, which provide an easy way to explore the previous repository.
• Other tools (related to input and output) are also listed in the CP2K documentation.

How?

For the moment, the basis sets and GTH pseudopotentials are taken from the /data directory of the CP2K repository.

This project is developed using Python 3, numpy and h5py (for the storage).

The webserver is powered by flask.

This documentation is built using mkdocs.

If you are interested in that, maybe you want to help? If so, I'm happy to welcome your contributions!

Who?

My name is Pierre Beaujean, and I'm a Ph.D. in quantum chemistry from the University of Namur (Belgium). I'm the main (and only) developer of this project, used in our lab. I use CP2K in the frame of my post-doctoral research, and I developed this project for all the reasons listed above.