Extended Huckel method hamiltonian matrix

The extended Huckel method [13] is an extension of the traditional Huckel method [14] expanding its range of applicability beyond planar conjugate systems. From a mathematical point of view, it consists simply in solving the matricial equation 1, where H is the hamiltonian matrix, C are... 

The tight-binding band structure calculations were based upon the effective one-electron Hamiltonian of the extended Huckel method. [5] The off-diagonal matrix elements of the Hamiltonian were calculated acording to the modified Wolfsberg-Helmholtz formula. All valence electrons were explicitly taken into account in the calculations and the basis set consisted of double- Slater-type orbitals for C, O and S and a single- Slater-type orbitals for H. The exponents, contraction coefficients and atomic parameters were taken from previous work [6],... 

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