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exercises:2015_ethz_mmm:infra_red [2015/05/16 10:56] pshindeexercises:2015_ethz_mmm:infra_red [2015/05/16 11:02] pshinde
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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, are minimum energy structures. The geometry **optc6h6.xyz** will be the input for the **vibc6h6.inp** and **optmet.xyz** will be the input for the **vibmet.inp**. The following important section (present in the input files) computes the vibrational spectra.+To compute the vibrational spectra, we need to first find a minimum energy structure for the systems. Here files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, are minimum energy structures. The geometry **optc6h6.xyz** will be the input for the **vibc6h6.inp** and **optmet.xyz** will be the input for the **vibmet.inp**. The following important section (present in the input files) computes the vibrational spectra.
  
 <code> <code>
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 </code> </code>
  
-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 **. 
  
exercises/2015_ethz_mmm/infra_red.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1