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33This package is meant to calculate Vibration spectrum from molecular dynamics
44data. Mainly by using dipolemoment trajectory to calculate IR-spectrum or
5- velocity trajectory to calculate powerspectrum .
5+ velocity trajectory to calculate power spectrum .
66
77Main user interface is ` spectrum ` -function that will calculate spectrum from
88given data that can be either dipole moments or velocites. Autocorrelation
@@ -14,12 +14,12 @@ There are also special readers for CP2K dipole output. You can either read
1414dipoles to a matrix and then calculate spectrum or just call ` spectrum ` with
1515file name to get IR-spectrum right away.
1616
17- To calculate spectrum use
17+ ### To calculate IR- spectrum use
1818
1919```
2020using IRSpectrum
2121
2222# tstep is time step in fs
2323# maxfreq is maximum frequency in wavenumbers
24- spectrum(dipole_traj_file ; tstep=0.5, maxfreq=4000)
24+ spectrum(path_to_cp2k_dipole_traj_file ; tstep=0.5, maxfreq=4000)
2525```
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