In this work we propose the application of a self-consistent Extended Huckel Tight Binding method in the computation of the absorption optical spectrum of molecules within the linear response time dependent Density Functional formalism. The Extended Huckel Tight Binding approach (EHTB) is presented as an approximation to the Kohn-Sham energy functional. The method is applied to the computation of excitation energies and oscillator strengths of benzene, pyridine, naphthalene, diazines, and the fullerenes: C60(Ih), C70(D5h) and C80(D2). The very good agreement with experimental data is very encouraging and suggests the possibility of using the EHTB as an computational efficient and reliable tool to study optical properties of a wide variety of molecular systems.
Citation: Journal of Chemical Physics
Pub Type: Journals
Tight Binding, Density Functional Theory, Time Dependent, Extended Huckel Tight Binding, Absorption Spectra.