exercises:2014_ethz_mmm:uv
Differences
This shows you the differences between two versions of the page.
Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
exercise:uv [2014/05/16 04:46] – dpasserone | exercise:2014_ethz_mmm:uv [2014/10/15 12:44] – exercise:uv renamed to exercise:2014_ethz_mmm:uv oschuett | ||
---|---|---|---|
Line 12: | Line 12: | ||
</ | </ | ||
- | 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: |
< | < | ||
. ~/ | . ~/ | ||
module load intel/ | module load intel/ | ||
+ | cp ~danielep/ | ||
</ | </ | ||
Now you are able to run the **nwchem** code. | Now you are able to run the **nwchem** code. | ||
- | Copy all files from the directory: ** / | + | Download |
===== Calculation of the spectrum using linear response TDDFT ===== | ===== Calculation of the spectrum using linear response TDDFT ===== | ||
Line 114: | Line 115: | ||
In this second part, we compute the time-dependent electron response to a quasi-monochromatic laser pulse tuned to a particular transition. | In this second part, we compute the time-dependent electron response to a quasi-monochromatic laser pulse tuned to a particular transition. | ||
The spectrum obtained with linear response TDDFT can be also calculated by exciting the system through a laser pulse with a specific polarization along x, y, or z. | The spectrum obtained with linear response TDDFT can be also calculated by exciting the system through a laser pulse with a specific polarization along x, y, or z. | ||
- | We will use the results of a calculation described [[http:// | + | We will use the results of a calculation described [[http:// |
{{ : | {{ : |
exercises/2014_ethz_mmm/uv.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1