UV absorption spectra with Real Time Propagation
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StKolev
May 13, 2012, 5:55:15 AM5/13/12
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Dear CP2K users/developers
I am trying to calculate the absorption frequencies and intensities of
an organic system with CP2K and from what I read it could be
accomplished with Real Time Propagation using the sheme:
1. Time-propagate KS equations and record time-dependent dipole
moments.
2. Spectra is obtained by Fourier transforming dipole moments
May you send me a working input for such calculations so it would be
easier for me to remake it for my system. What timestep to use for the
calculation and how much time should the dipole moments be recorded?
Thank you in advance.
Stefan Kolev
I am trying to calculate the absorption frequencies and intensities of
an organic system with CP2K and from what I read it could be
accomplished with Real Time Propagation using the sheme:
1. Time-propagate KS equations and record time-dependent dipole
moments.
2. Spectra is obtained by Fourier transforming dipole moments
May you send me a working input for such calculations so it would be
easier for me to remake it for my system. What timestep to use for the
calculation and how much time should the dipole moments be recorded?
Thank you in advance.
Stefan Kolev
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