Differences

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

--- exercises:2016_ethz_mmm:infra_red [2016/05/20 08:45] – [1. Task: Computing vibrational spectra for methanol and benzene] pshinde
+++ exercises:2016_ethz_mmm:infra_red [2016/05/20 08:46] – [1. Task: Computing vibrational spectra for methanol and benzene] pshinde
@@ Line 14: / Line 14: @@
 </code>
-To compute the vibrational spectra, we first need to find a minimum energy structure for the systems. Use **bsub -n 2** for MD.  Here files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, contain minimum energy structures. 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 first need to find a minimum energy structure for the systems. The files optc6h6.xyz and optmet.xyz, present in exercise-10.1.tar.gz, contain minimum energy structures. 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>