exercises:2014_ethz_mmm:infra_red
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exercise:2014_ethz_mmm:infra_red [2014/10/15 12:40] – exercise:infra_red renamed to exercise:2014_ethz_mmm:infra_red oschuett | exercises:2014_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Infrared spectroscopy with molecular dynamics ====== | ====== Infrared spectroscopy with molecular dynamics ====== | ||
- | <note warning> | ||
- | Credits for the nice programs of this lecture (correlation function + stm profile) are due to Leopold Talirz, Empa</ | ||
In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi> | In this exercise we will compare the vibrational spectrum of two molecules (methanol and benzene) computed with a static method (diagonalization of the dynamical matrix) and with molecular dynamics. The spectra for methanol are available in this paper [[doi> | ||
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<note tip> | <note tip> | ||
You should run these calculations on 16 nodes with '' | You should run these calculations on 16 nodes with '' | ||
- | Download, as usual, the **commented** files from the wiki {{:exercise:exercise_10.1.tar.gz|}}. | + | Download, as usual, the **commented** files from the wiki {{exercise_10.1.tar.gz|}}. |
</ | </ | ||
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===== Additional Files ===== | ===== Additional Files ===== | ||
Download the following file into your project directory: | Download the following file into your project directory: | ||
- | * {{:exercise:dftb_params.tgz|}} | + | * {{dftb_params.tgz|}} |
You can unpack it with the following command: | You can unpack it with the following command: |
exercises/2014_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1