exercises:2015_ethz_mmm:basis_sets
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exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:15] – oschuett | exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:21] – oschuett | ||
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====== Basis Sets ====== | ====== Basis Sets ====== | ||
- | In this exercise you will compare different basis sets and use them for computing the binding energy of an H2 molecule. | + | In this exercise you will compare different basis sets and use them for computing the binding energy of an H$_2$ molecule. |
The cp2k basis set format is described in detail [[: | The cp2k basis set format is described in detail [[: | ||
- | ===== Part I: Different basis sets for H and H2 ===== | + | ===== Part I: Different basis sets for H and H$_2$ ===== |
==== 1.Step ==== | ==== 1.Step ==== | ||
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- | ^ Basis set ^ Energy | + | ^ Basis set ^ Energy |
| mybasis (from given input) | | mybasis (from given input) | ||
| basis try 1 | .... | | basis try 1 | .... | ||
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==== 3.Step ==== | ==== 3.Step ==== | ||
- | Repeat the procedure for H2. 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> |
- | ===== Part II: Estimate the binding energy of H2 ===== | + | ===== Part II: Estimate the binding energy of H$_2$ ===== |
- | Binding | + | Based on the formula for the // |
\[ \sum E_\text{products} - \sum E_\text{reactants} = E(H_2) - 2 \cdot E(H) \] | \[ \sum E_\text{products} - \sum E_\text{reactants} = E(H_2) - 2 \cdot E(H) \] | ||
- | <note important> | ||
+ | ^ Basis set ^ Energy H [$E_h$] ^ Energy H$_2$ [$E_h$] ^ Distance H$_2$ [$Å$] ^ Binding Energy H$_2$ [$E_h$] ^ | ||
+ | | mybasis (from given input) | .... | .... | .... | .... | | ||
+ | | basis try 1 | .... | .... | .... | .... | | ||
+ | | basis try 2 | .... | .... | .... | .... | | ||
+ | | .... | .... | .... | .... | .... | | ||
+ | | pc-0 | .... | .... | .... | .... | | ||
+ | | pc-1 | .... | .... | .... | .... | | ||
+ | | pc-2 | .... | .... | .... | .... | | ||
+ | | .... | .... | .... | .... | .... | | ||
- | You can now update your table: | + | <note important> |
- | + | ||
- | ^ Basis set ^ Energy H (Eh)^ Energy H2 (Eh) ^ Distance H2 (Å) ^ Binding Energy H2 (Eh) ^ | + | |
- | | mybasis (from given input) | .... | .... | .... | .... | | + | |
- | | basis try 1 | .... | .... | .... | .... | | + | |
- | | basis try 2 | .... | .... | .... | .... | | + | |
- | | .... | .... | .... | .... | .... | | + | |
- | | pc-0 | .... | .... | .... | .... | | + | |
- | | pc-1 | .... | .... | .... | .... | | + | |
- | | pc-2 | .... | .... | .... | .... | | + | |
- | | .... | .... | .... | .... | .... | | + | |
===== Part III: Questions ===== | ===== Part III: Questions ===== | ||
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- What is the effect of:\\ | - What is the effect of:\\ | ||
* increasing/ | * increasing/ | ||
- | * adding sets with p,d symmetry to the basis? You have the same effect in H and H2? | + | * adding sets with p,d symmetry to the basis? You have the same effect in H and H$_2$? |
exercises/2015_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1