exercises:2015_ethz_mmm:infra_red
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| exercises:2015_ethz_mmm:infra_red [2015/05/16 10:56] – pshinde | exercises:2015_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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| ===== 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 |
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| - | 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> | ||
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