Simple interface that calculates electrostatic energy from provided atomic charges. The atomic charges can be prepared by any other interface that can calculate them.

By default, point charge model is used but two diffuse charge models are also available - spherically symmetric Gaussian and Slater densities. The width of the density for each element is determined from the Hubbard U parameter analogously to to the model used in SCC-DFTB. The parameters were taken from 3OB parametrization of SCC-DFTB.[1]

  1. http://www.dftb.org/parameters/download