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exercises:2014_ethz_mmm:uv [2014/10/15 12:44]
oschuett exercise:uv renamed to exercise:2014_ethz_mmm:uv
exercises:2014_ethz_mmm:uv [2014/10/15 13:34] (current)
oschuett
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 Now you are able to run the **nwchem** code.  Now you are able to run the **nwchem** code. 
  
-Download all files from the media manager: {{:exercise:exercise_11.1.tar.gz|}}.+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 ยท Last modified: 2014/10/15 13:34 by oschuett