exercises:2018_ethz_mmm:ethanol_2018
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exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 10:21] – dpasserone | exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 16:08] – dpasserone | ||
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&KIND O ! potential and basis for O | &KIND O ! potential and basis for O | ||
- | | + | |
| | ||
& | & | ||
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The exercise is executed on the virtual machine cluster. After creating a directory as usual, you can download the file from here: | The exercise is executed on the virtual machine cluster. After creating a directory as usual, you can download the file from here: | ||
- | [[https:// | + | [[https:// |
Copy the file to the created directory in the '' | Copy the file to the created directory in the '' | ||
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(note: **use the quote, because the star is a bash special character!!!**) | (note: **use the quote, because the star is a bash special character!!!**) | ||
The command to launch the job is | The command to launch the job is | ||
- | <note important> | + | <note important> |
In the '' | In the '' | ||
<note important>> | <note important>> | ||
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Assignments: | Assignments: | ||
- Compute the reaction energy for the dehydration reaction of ethanol | - Compute the reaction energy for the dehydration reaction of ethanol | ||
- | - Prepare a table with rows and columns: on the rows the level of theory, on the columns | + | - Prepare a table with rows and columns: on the rows the basis set, on the columns |
- Compare the results with the published ones (note the conversion factors. You can use the tool at [[http:// | - Compare the results with the published ones (note the conversion factors. You can use the tool at [[http:// | ||
- Comment on the dependence on the basis set | - Comment on the dependence on the basis set |
exercises/2018_ethz_mmm/ethanol_2018.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1