basis-sets

There are 2 repositories under basis-sets topic.

  • lcmd-epfl/RHO-Decomposition

    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)

    Language:Python7201

  • pierre-24/cp2k-basis

    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.

    Language:Python62171