Description
q-GRID is a new method to calculate lattice and intermolecular interaction energies for molecular crystals from electron densities obtained within the crystalline environment. This electron density is partitioned over the molecules in the crystal after which interactions between pairs of molecules are calculated. It interfaces with VASP to calculate the electron densities and it uses the D2 terms for the dispersion and repulsion interactions.Terms of Use
This software can be used freely as long as the method is properly cited: q‑GRID: A New Method To Calculate Lattice and Interaction Energies for Molecular Crystals from Electron DensitiesN. J. J. de Klerk, J. A. van den Ende, R. Bylsma, P. Grančič, G. A. Wijs, H. M. Cuppen, and H. Meekes
Crystal Growth & Design, 16, 662 (2016) [doi]