TEORETICAL INVESTIGATION OF THE RESONANCE RAMAN SPECTRA FOR THYMINE AND CYTOSINE BY USING EXCITED STATE GRADIENT APPROXIMATION

Resonance Raman spectra based on the time-dependent gradient approximation are examined in the framework of density functional theory using different methods for representing the exchangecorrelation functional. In this work the performance of different XC functionals in the prediction of ground state properties, excitation state energies, and gradients are compared and discussed. Resonance Raman properties based on time-dependent gradient approximation are calculated and compared for different methods.