exercises:2014_ethz_mmm:basis_sets
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exercise:basis_sets [2014/03/25 16:19] – [Part II: Estimate the binding energy of H2] sclelia | exercise:basis_sets [2014/03/27 13:26] – replace formular picture with latex version oschuett | ||
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==== 1.Step ==== | ==== 1.Step ==== | ||
- | Save the following input file. Comment lines are marked with ! | + | Run a calculation with the following input file. Comment lines are marked with ! |
<code - mybasis.inp > | <code - mybasis.inp > | ||
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| | ||
&DFT | &DFT | ||
- | LSD ! Requests a spin-polarized calculation for an odd number of electrons | + | LSD ! Requests a spin-polarized calculation for non paired |
MULTIPLICITY 2 ! Multiplicity = 2S+1 (S= total spin momentum) | MULTIPLICITY 2 ! Multiplicity = 2S+1 (S= total spin momentum) | ||
& | & | ||
PERIODIC NONE | PERIODIC NONE | ||
- | PSOLVER | + | PSOLVER |
&END POISSON | &END POISSON | ||
& | & | ||
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</ | </ | ||
- | <note important> | + | <note important> |
===== Part II: Estimate the binding energy of H2 ===== | ===== Part II: Estimate the binding energy of H2 ===== | ||
Binding energy: \\ | Binding energy: \\ | ||
- | {{ : | ||
+ | \[ \sum E_\text{products} - \sum E_\text{rectants} = E(H_2) - 2 \cdot E(H) \] | ||
<note important> | <note important> | ||
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===== Part III: Questions ===== | ===== Part III: Questions ===== | ||
- | 1.1- Report two self-made basis sets and the corresponding H energy. | + | - What is the effect of:\\ |
- | + | ||
- | 1.2- 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 H2? |
exercises/2014_ethz_mmm/basis_sets.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1