Raman spectra by Dmol3, vasp and siesta?

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Nityasagar Jena

Dear Friend,

If you are going with the VASP code, then you have to do phonon calculation with an interface code phonopy. From the results you can extract Raman and IR active modes with corresponding frequencies. Rather, you can try the Phonon software which has a very good interface with the vasp but its a paid software.

All the best for computation !!

Dft Learner

@Ramesh Sivasamy, Could you please add more details on the calculation and generation of vibrational spectra by dmol3?