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--- exercise:uv [2014/05/16 04:31] – dpasserone
+++ exercises:2014_ethz_mmm:uv [2020/08/21 10:15] (current) – external edit 127.0.0.1
@@ Line 12: / Line 12: @@
 </code>
-Then source your profile file, as well as loading the modules:
+Then source your profile file, as well as loading the modules, and copying this configuration file:
 <code>
 . ~/.bash_profile
 module load intel/12.1.2 open_mpi/1.6.5 python vmd
+cp ~danielep/.nwchemrc $HOME
 </code>
 Now you are able to run the **nwchem** code.
-Copy all files from the directory: ** /cluster/home03/matl/danielep/LECTURE6/EXERCISE_6.2 **.
+Download all files from the media manager: {{exercise_11.1.tar.gz|}}.
 ===== Calculation of the spectrum using linear response TDDFT =====
@@ Line 114: / Line 115: @@
 In this second part, we compute the time-dependent electron response to a quasi-monochromatic laser pulse tuned to a particular transition.
 The spectrum obtained with linear response TDDFT can be also calculated by exciting the system through a laser pulse with a specific polarization along x, y, or z.
-We will use the results of a calculation described [[http://www.nwchem-sw.org/index.php/Release62:RT-TDDFT|here]]. The total spectrum  (6-31G**/PBE0 gas-phase water) is the same as the one we calculated before. First, we consider the absorption spectrum (computed previously) but plotted for the three polarizations (x,y,z) rather then as a sum. The details are given in the previously cited link.
+We will use the results of a calculation described [[http://www.nwchem-sw.org/index.php/Release62:RT-TDDFT|here]]. The total spectrum  (6-31G * */PBE0 gas-phase water) is the same as the one we calculated before. First, we consider the absorption spectrum (computed previously) but plotted for the three polarizations (x,y,z) rather then as a sum. The details are given in the previously cited link.
-{{ :exercise:730px-rt_tddft_h2o_resonant_spec_field.png?direct&300 |}}
+{{ 730px-rt_tddft_h2o_resonant_spec_field.png?direct&300 |}}
@@ Line 156: / Line 157: @@
 </code>
+What you will see is the electron density difference between the initial state and an instant along the trajectory.
+<note important>
+  - Plot from the output file the applied field: **grep -i Applied resonant.out | grep alpha > appl**
+  - Plot the z component of the induced dipole moment: **grep ipole resonant.out > dipole**
+  - Explain what you see in the vmd representation based on what you see on the previous plot
+</note>