exercises:2015_ethz_mmm:basis_sets
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exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:27] – 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> | ||
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===== Part III: Questions ===== | ===== Part III: Questions ===== | ||
- | - What is the effect of changing the exponents in a basis-set? | + | - What is the effect of changing the exponents in a basis set? |
- | - What is the effect of adding p- and d-function to the basis-set? Do H and H$_2$ respond differently? | + | - What is the effect of adding p- and d-function to the basis set? Do H and H$_2$ respond differently? |
- | ===== Appendix: Literature Basis-Sets ===== | + | ===== Appendix: Literature Basis Sets ===== |
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exercises/2015_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1