CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2014_ethz_mmm:uv

Differences

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

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision		Previous revision
Last revisionBoth sides next revision
exercise:uv [2014/06/10 00:32] – dpasseroneexercise:2014_ethz_mmm:uv [2014/10/15 13:34] – oschuett
Line 22: Line 22:
 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 =====
  
Line 117: Line 117:
 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