The parameter files for third order evaluation are available under a separate license agreement. Contact our licensing department for more information. Third order parametrization uses the values classified as "DFTB3 fit" in the reference paper (Gaus, Cui, Elstner). The values for the parameters are as follows: Zeta = 4.2; Hubbard derivatives for atoms: C = −0.23; H = −0.16; N = −0.13; O = −0.19; P = −0.14.
