exercises:2018_ethz_mmm:ethanol_2018
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Both sides previous revisionPrevious revisionNext revision | Previous revision | ||
exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 10:16] – dpasserone | exercises:2018_ethz_mmm:ethanol_2018 [2020/08/21 10:15] (current) – external edit 127.0.0.1 | ||
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&KIND O ! potential and basis for O | &KIND O ! potential and basis for O | ||
- | | + | |
| | ||
& | & | ||
Line 90: | Line 90: | ||
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 '' | ||
Line 109: | Line 109: | ||
- 3-21G* | - 3-21G* | ||
- 6-31G* | - 6-31G* | ||
- | - 6-31G** | + | - 6-31Gxx |
- | - 6-31++G" | + | - 6-31++Gxx |
- | - 6-311G" | + | - 6-311Gxx |
- | - 6-311++G" | + | - 6-311++Gxx |
For example, | For example, | ||
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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>> | ||
Line 126: | Line 126: | ||
This will list all the energies. Then you can redo the exercise with different basis set, reusing the command **m_replace**. | This will list all the energies. Then you can redo the exercise with different basis set, reusing the command **m_replace**. | ||
+ | ^ Basis set ^ Energy H2O [$E_h$] ^ Energy Ethylene [$E_h$] ^ Energy Ethanol [$E_h$]^ Distance CC Ethanol [$Å$] ^ Reaction energy [$E_h$] ^ | ||
+ | | BASIS 1(Name) | ||
+ | | BASIS 2(Name)| .... | .... | .... | .... | .... | | ||
+ | | BASIS 3(Name)| .... | .... | .... | .... | .... | | ||
+ | | BASIS 4(Name)| .... | .... | .... | .... | .... | | ||
+ | | BASIS 5(Name)| .... | .... | .... | .... | .... | | ||
+ | | BASIS 6(Name)| .... | .... | .... | .... | .... | | ||
+ | |||
+ | |||
+ | <note important> | ||
<note warning> | <note warning> | ||
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_2018.1521800213.txt.gz · Last modified: 2020/08/21 10:15 (external edit)