Mozhdeh Mohammadpour - Chemistry and Chemical Engineering Research Center of Iran, P.O. Box: 14335-186, Tehran, Iran
Zahra Jamshidi - Chemistry and Chemical Engineering Research Center of Iran, P.O. Box: 14335-186, Tehran, Iran

Theoretical simulation of resonance Raman spectra has considerable challenge. The intensityof resonance Raman spectra is started from the well-known Kramers−Heisenberg−Dirac(KHD) polarizability tensor in the frequency domain. Several approaches for calculation ofthis tensor have been developed, which can be divided into two main groups, time-dependentand time-independent methods. The time-independent methods are thus based on theeigenstate representation of the molecular vibrational modes, such as the sum-overstate(SOS) method.1 The SOS method requires an explicit knowledge of all vibronic statescontributing to the resonance effect. A limitation of vibronic theory is the huge number ofintegrals to compute, which quickly become intractable for large molecules. The shortcomingof sum overstates can be overcome by using time-dependent formalism introduced by Hellerand coworkers. The time-dependent approach has been broadly applied to predict and explainexperimental measurements.First-principles method has provided accurate and efficient descriptions of the groundand excited state properties. Among them time-dependent density functional theory (TDDFT)has gained widespread use due to its reasonable accuracy with its low computational cost. Ithas, however, been reported that TDDFT has some serious problems. One of the most seriousproblems is seen in calculations of resonance Raman properties and different exchangecorrelationfunctionals exhibit different behavior. However, high accuracy ab initio methodsare computationally heavy, and simulations are limited to very small sized systems.Therefore, comparison the performance and accuracy of different functionals is essential inorder to predict these properties and also helpful to design new functional.