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Dispersion interface

This interface provides dispersion correction to DFT and some other methods. By default, the formulation and parameters of Jurecka et al[1] are used.

Atomic parameters are read from database file data/dispersion.yaml.

Parameters for the damping function differ for different methods or functionl/basis set combinations in DFT. If no parameters are provided by the dispersion_para keyword, cuby attempts to read default parameters for the method from the database file (it contains all parameters published in [1]), and raises an error if no parameters were found.



[1] Jurecka P., Cerny J., Hobza P., Salahub D. R.; Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations; Journal of Computational Chemistry 28 (2), 555-569, 2007