Differences

This shows you the differences between two versions of the page.

--- exercises:2018_ethz_mmm:infrared_2018 [2018/04/20 14:09] – dpasserone
+++ exercises:2018_ethz_mmm:infrared_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 72: / Line 72: @@
 Run ** cp2k ** with the ** md*.inp ** input files (for the two molecules). Note that the dipole moment and derivatives are extracted from simulation and saved in a file dip*traj (check the input). Run first 5000 steps, then edit the file dipole.in  and run ** ./dipole.x < dipole.in **.
 This will generate the autocorrelation function of the dipole derivative (why?) and its Fourier transform (frequency domain).
-<note important>  - Check the result. Is it satisfactory with respect to the DFT static calculation and literature? Why?
+<note important>  - Check the result. **gnuplot** with the command **plot "file" u 1:2 w l** will help. Is it satisfactory with respect to the DFT static calculation and literature? Why?
   - Run 40000 more steps. Check the new results. Discuss what you obtained. Discuss the behavior of the autocorrelation in the time domain.
+  - ** WEB SITE [[https://www.cfa.harvard.edu/hitran/vibrational.html|Vibrational modes]] **
 </note>