My Community

Hi there,

is there a way to calculate IR-intensities for bulk systems like zeolites with VASP?

Thanks in advance

Alex

you can calculate them form the oscillator strengths, I think. Please see Giannozzi and Baroni, J.Chem.Phys. 100 (1), 8537 (1994).
both, the eigenvectors of the phonons and the effective charge tensors corresponding to the phonon frequencies can be obtained by vasp (please check the manual for the respective tags, IBRION, and Berry Phases)