G. Zheng, H. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, C. Kohler, and T. Frauenheim, “Parameter calibration of transition-metal elements for the spin-polarized self-consistent-charge density-functional tight-binding (DFTB) method: Sc, Ti, Fe, Co and Ni,” J. Chem. Theory and Comput., 3 (2007) 1349-67. DOI: 10.1021/ct600312f
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