exercises:2015_ethz_mmm:infra_red
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| exercises:2015_ethz_mmm:infra_red [2015/05/16 10:35] – pshinde | exercises:2015_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| 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-10.1.tar.gz|}}. | Download, as usual, the **commented** files from the wiki {{exercise-10.1.tar.gz|}}. | ||
| - | Please use command | + | Please use command |
| </ | </ | ||
| ===== 1. Task: Computing vibrational spectra for methanol and benzene ===== | ===== 1. Task: Computing vibrational spectra for methanol and benzene ===== | ||
| - | To compute the vibrational spectra, we need to first find a minimum structure for the systems. Here files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, | + | To compute the vibrational spectra, we need to first find a minimum |
| < | < | ||
| Line 42: | Line 42: | ||
| </ | </ | ||
| - | This code will generate frequencies and intensities of the IR spectrum in the files ** C6H6-VIBRATIONS.mol ** and the same for methanol. | + | This code will generate frequencies and intensities of the IR spectrum in the files ** C6H6-VIBRATIONS.mol ** and ** MET-VIBRATIONS.mol **. |
| - | This file can be read by the visualization program ** molden **. | + | This file can be read by the visualization program **molden**. |
| <note important> | <note important> | ||
exercises/2015_ethz_mmm/infra_red.1431772516.txt.gz · Last modified: (external edit)