exercises:2015_ethz_mmm:basis_sets
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exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:28] – oschuett | exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:30] – [3.Step] oschuett | ||
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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. Note that this equilibrium distance might also depend on your basis set. |
<note important> | <note important> |
exercises/2015_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1