What do you exactly mean? Do you already have the Raman frequencies and UV wavelengths calculated from the DFT software? Or you want to know how to calculate them?

I want to know how to calculate them . I do not have any data of Raman and UV from DFT.   I want to learn from beginning and I use VASP software for DFT.

Thank you Yuriy Pilgun for your suggestions. I will go through this book.

I know Quantum espresso can calculate Raman spectra. You can try it.

Dear Sanjiv, Jha

Can you much guide me how to calculate Raman spectra from Quantum Espresso . I am beginner for Quantum Espresso but I know VASP code.

Thank You

Shilendra

For this purpose, you can use Gaussian software. It is very easy to calculate for non-periodic calculation.