User Tools

Site Tools


exercises:2015_ethz_mmm:infra_red

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revision
Previous revision
exercises:2015_ethz_mmm:infra_red [2015/05/16 10:37] pshindeexercises:2015_ethz_mmm:infra_red [2020/08/21 10:15] (current) – external edit 127.0.0.1
Line 6: Line 6:
 You should run these calculations on 16 nodes with ''bsub -n 16'', particularly the vibrational spectrum.  You should run these calculations on 16 nodes with ''bsub -n 16'', particularly the vibrational spectrum. 
 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  **  tar -xvf exercise-10.1.tar.gz  **  to extract files.+Please use command  **  tar xvf exercise-10.1.tar.gz  **  to extract files.
 </note> </note>
  
 ===== 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 filescomputes the vibrational spectra.
  
 <code> <code>
Line 42: Line 42:
 </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**. 
  
 <note important> <note important>
exercises/2015_ethz_mmm/infra_red.1431772648.txt.gz · Last modified: 2020/08/21 10:14 (external edit)