New Development for SWNT DFTB/MD in the Morokuma group:
Extension of DFTB Parameterization to Transition Metal Elements

vs, p, and d orbitals are included in the parameterization scheme vSpin-polarized correction energy needs to be explicitly considered (SDFTB) v Self-consistency of a and b spin densities on each shell of atoms is important. vRecently, we have determined parameters of M-M and M-X (M = Ti, Fe, Co, and Ni, and X = H, C, N, and O). The results will be published soon.  More (such as X=S, P) are coming soon.