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exercises:2015_ethz_mmm:basis_sets

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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]
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 ==== 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.
  
 <note important>​ The H$_2$ molecule does not have unpaired electrons. Remember to take out the LSD and MULTIPLICITY keywords.</​note>​ <note important>​ The H$_2$ molecule does not have unpaired electrons. Remember to take out the LSD and MULTIPLICITY keywords.</​note>​
exercises/2015_ethz_mmm/basis_sets.txt ยท Last modified: 2015/04/16 15:00 by oschuett