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exercise:uv [2014/05/16 04:47] – dpasseroneexercise:2014_ethz_mmm:uv [2014/10/15 13:34] – oschuett
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 </code> </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> <code>
 . ~/.bash_profile . ~/.bash_profile
 module load intel/12.1.2 open_mpi/1.6.5 python vmd module load intel/12.1.2 open_mpi/1.6.5 python vmd
 +cp ~danielep/.nwchemrc $HOME
 </code> </code>
  
 Now you are able to run the **nwchem** 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 ===== ===== Calculation of the spectrum using linear response TDDFT =====
  
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 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 |}}
  
  
exercises/2014_ethz_mmm/uv.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1