The new version of DFTB supports Self-Consistent Charge (SCC) evaluation, allowing to treat molecular systems where intermediate charge transfer has a determinant contribute. Third order evaluation is also available to accommodate for charge dependent Hubbard parameter, granting additional flexibility in the self consistent procedure, and a refined evaluation of the coulomb term between partial charges involving hydrogen, thanks to an improved gamma function specific for this element. Non Self-consistent evaluation is also available for improved evaluation speed when intermediate charge transfer effects can be neglected.
