exercises:2015_ethz_mmm:basis_sets
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exercises:2015_ethz_mmm:basis_sets [2015/04/16 14:03] – oschuett | exercises:2015_ethz_mmm:basis_sets [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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====== Basis Sets ====== | ====== Basis Sets ====== | ||
- | In this exericse | + | In this exercise |
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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METHOD GAPW ! Method: gaussian and augmented plane waves | METHOD GAPW ! Method: gaussian and augmented plane waves | ||
&END QS | &END QS | ||
- | & | + | & |
& | & | ||
&END XC_FUNCTIONAL | &END XC_FUNCTIONAL | ||
& | & | ||
- | & | + | & |
EPS_SCHWARZ 1.0E-10 | EPS_SCHWARZ 1.0E-10 | ||
&END SCREENING | &END SCREENING | ||
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&CELL | &CELL | ||
ABC 10.0 10.0 10.0 | ABC 10.0 10.0 10.0 | ||
- | PERIODIC NONE ! Non periodic calculations. That's why the POISSON | + | PERIODIC NONE ! Non periodic calculations. That's why the POISSON |
&END CELL | &END CELL | ||
&COORD | &COORD | ||
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0.6 1 | 0.6 1 | ||
& | & | ||
- | | + | |
& | & | ||
| | ||
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- | ^ Basis set ^ Energy | + | ^ Basis set ^ Energy |
- | | mybasis (from given input) | + | | mybasis (from given input) |
- | | basis try 1 | .... | | + | | basis try 1 | .... |
- | | basis try 2 | .... | | + | | basis try 2 | .... |
- | | .... | .... | | + | | .... | .... |
- | | pc-0 | .... | | + | | pc-0 | .... |
- | | pc-1 | .... | | + | | pc-1 | .... |
- | | pc-2 | .... | | + | | pc-2 | .... |
<note tip>Is always good to keep record of self-created basis sets, to track the effect of a change in value and number of exponents, contractions....etc.. </ | <note tip>Is always good to keep record of self-created basis sets, to track the effect of a change in value and number of exponents, contractions....etc.. </ | ||
- | Repeat the procedure for H2. \\ | + | ==== 3.Step ==== |
- | H2 coordinates: | + | Repeat the procedure for H$_2$. For this you will have to add a second |
- | < | + | |
- | H 0 0 0 | + | |
- | H 0.75 0 0 | + | |
- | </ | + | |
- | <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 // |
- | \[ \sum E_\text{products} - \sum E_\text{rectants} = E(H_2) - 2 \cdot E(H) \] | + | \[ \sum E_\text{products} - \sum E_\text{reactants} = E(H_2) - 2 \cdot E(H) \] |
- | <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 | + | |
- | | mybasis (from given input) | + | |
- | | basis try 1 | .... | .... | .... | | + | |
- | | basis try 2 | .... | .... | .... | | + | |
- | | .... | .... | .... | .... | | + | |
- | | pc-0 | .... | .... | .... | | + | |
- | | pc-1 | .... | .... | .... | | + | |
- | | pc-2 | .... | .... | .... | | + | |
- | | .... | .... | .... | .... | | + | |
===== Part III: Questions ===== | ===== Part III: Questions ===== | ||
- | + | | |
- | - What is the effect of:\\ | + | |
- | * increasing/ | + | |
- | | + | |
- | + | ||
- | + | ||
- | ===== Part IV: Additional basis sets ===== | + | |
+ | ===== Appendix: Literature Basis Sets ===== | ||
+ | < | ||
H pc-0 | H pc-0 | ||
2 | 2 | ||
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1.25000000 | 1.25000000 | ||
- | + | </ | |
exercises/2015_ethz_mmm/basis_sets.1429192992.txt.gz · Last modified: 2020/08/21 10:14 (external edit)