For construction of integral tables for O, N, C, H:
M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai, G. Seifert,
Self-consistent charge density functional tight-binding
method for simulation of complex material properties.
Physical Review B 58, 7260 (1998)
T. Niehaus, M. Elstner, T. Frauenheim, S. Suhai, Application of an approximate density functional method to sulfur containing compounds. Journal of Molecular Structure (THEOCHEM) 541, 185 (2001)
M. Elstner, Q. Cui, P. Munih, E. Kaxiras, T. Frauenheim, M. Karplus, Parametrization of the Self-consistent charge density functional tight-binding (SCC-DFTB) for Zink: Tests and applications. Journal of Computational Chemistry 24, 565 (2003)
