CP2K Open Source Molecular Dynamics

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exercise:uv [2014/05/16 04:47] – dpasseroneexercise:2014_ethz_mmm:uv [2014/10/15 12:44] – exercise:uv renamed to exercise:2014_ethz_mmm:uv 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:exercise_11.1.tar.gz|}}.
 ===== Calculation of the spectrum using linear response TDDFT ===== ===== Calculation of the spectrum using linear response TDDFT =====
  
exercises/2014_ethz_mmm/uv.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1