DFTD3BJ

DFTD3BJ is a parameterization of the Grimme dispersion correction, specifically developed for the density-based DFT-D3 method. The DFT-D3 method itself is a computationally efficient approach to include dispersion forces, which are often poorly described by standard density functional theory functionals. DFTD3BJ incorporates specific parameters (BJ) that are optimized to improve the accuracy of these dispersion corrections. These parameters are derived using a dataset of molecular geometries and interaction energies, aiming to provide better agreement with experimental or high-level theoretical data for various molecular systems. The BJ designation signifies a particular set of damping parameters and atomic coefficients used in the calculation of the dispersion energy. The primary goal of DFTD3BJ is to enhance the performance of DFT calculations for systems where non-covalent interactions, particularly van der Waals forces, play a significant role, such as in molecular crystals, adsorption processes, and the study of large biomolecules. Its implementation within quantum chemistry software allows researchers to obtain more reliable predictions of structural and energetic properties without a substantial increase in computational cost compared to standard DFT methods.