Hi there,
is there a way to calculate IR-intensities for bulk systems like zeolites with VASP?
Thanks in advance
Alex
Infrared intensities for 3D periodic systems
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alex
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Infrared intensities for 3D periodic systems
Last edited by alex on Mon Jan 05, 2009 2:10 pm, edited 1 time in total.
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Infrared intensities for 3D periodic systems
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)
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)
Last edited by admin on Thu Jan 08, 2009 3:19 pm, edited 1 time in total.