exercises:2015_ethz_mmm:infra_red
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionNext revisionBoth sides next revision | ||
| exercises:2015_ethz_mmm:infra_red [2015/05/16 10:38] – pshinde | exercises:2015_ethz_mmm:infra_red [2015/05/16 11:00] – pshinde | ||
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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 |
| < | < | ||
exercises/2015_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1