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
Last revisionBoth sides next revision
exercise:2014_ethz_mmm:uv [2014/10/15 12:44] – exercise:uv renamed to exercise:2014_ethz_mmm:uv oschuettexercise: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