# Open SourceMolecular Dynamics

### Site Tools

exercises:2015_ethz_mmm:basis_sets

# Differences

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

 exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:30]oschuett [3.Step] exercises:2015_ethz_mmm:basis_sets [2015/04/16 15:00] (current)oschuett [3.Step] Both sides previous revision Previous revision 2015/04/16 15:00 oschuett [3.Step] 2015/04/16 14:30 oschuett [3.Step] 2015/04/16 14:28 oschuett 2015/04/16 14:27 oschuett 2015/04/16 14:23 oschuett [Part II: Estimate the binding energy of H$_2$] 2015/04/16 14:21 oschuett 2015/04/16 14:20 oschuett 2015/04/16 14:17 oschuett 2015/04/16 14:15 oschuett 2015/04/16 14:09 oschuett 2015/04/16 14:04 oschuett 2015/04/16 14:04 oschuett 2015/04/16 14:03 oschuett 2015/02/06 17:49 external edit 2015/04/16 15:00 oschuett [3.Step] 2015/04/16 14:30 oschuett [3.Step] 2015/04/16 14:28 oschuett 2015/04/16 14:27 oschuett 2015/04/16 14:23 oschuett [Part II: Estimate the binding energy of H$_2$] 2015/04/16 14:21 oschuett 2015/04/16 14:20 oschuett 2015/04/16 14:17 oschuett 2015/04/16 14:15 oschuett 2015/04/16 14:09 oschuett 2015/04/16 14:04 oschuett 2015/04/16 14:04 oschuett 2015/04/16 14:03 oschuett 2015/02/06 17:49 external edit Line 89: Line 89: ==== 3.Step ==== ==== 3.Step ==== - Repeat the procedure for H$_2$. For this you will have to add a second H atom to the coordinate section and run a **geometry optimization** to determine the equilibrium distance. Note that this equilibrium distance ​might also depend on your basis set. + Repeat the procedure for H$_2$. For this you will have to add a second H atom to the coordinate section and run a **geometry optimization** to determine the equilibrium distance. Howto run a geometry optimization was covered in a [[geometry_optimization|previous exercise]]. Note that the equilibrium distance ​will depend on your basis set. ​ The H$_2$ molecule does not have unpaired electrons. Remember to take out the LSD and MULTIPLICITY keywords.​ The H$_2$ molecule does not have unpaired electrons. Remember to take out the LSD and MULTIPLICITY keywords.