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exercises:2018_ethz_mmm:ethanol_2018

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exercises:2018_ethz_mmm:ethanol_2018 [2018/03/23 10:08] – dpasseroneexercises: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 
-         BASIS_SET +         BASIS_SET _MYBASIS_
          POTENTIAL ALL          POTENTIAL ALL
          &POTENTIAL          &POTENTIAL
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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://polybox.ethz.ch/index.php/s/lHzMvuRqgDX5Sv8|(tar file)]]+[[https://polybox.ethz.ch/index.php/s/wtxgaO9IEPM7FXs|(tar file)]]
  
 Copy the file to the created directory in the ''EXERCISES'' path, and execute Copy the file to the created directory in the ''EXERCISES'' path, and execute
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   * ''ethanol_template.inp'' for the geometry optimization of ethanol   * ''ethanol_template.inp'' for the geometry optimization of ethanol
   * ''ethylene_template.inp'' for the geometry optimization of ethylene (ethene)   * ''ethylene_template.inp'' for the geometry optimization of ethylene (ethene)
-   * ''hf.inc'' file describing the level of theory (exchange and/or correlation functional), in this case Hartree Fock +  * ''hf.inc'' file describing the level of theory (exchange and/or correlation functional), in this case Hartree Fock 
-   * ''BASIS_H_C_O'' a repository file for basis sets.+  * ''BASIS_H_C_O'' a repository file for basis sets.
 </note> </note>
  
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   - 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> cp2k.ssmp -i myinput.inp > myoutput.inp </note>+<note important> cp2k.ssmp -i h2o_BASIS1.inp > h2o_BASIS1.out </note>
 In the ''*.out'' files you can look for the final energies by the following command: In the ''*.out'' files you can look for the final energies by the following command:
 <note important>> grep 'ENERGY|' myoutput.out </note>. <note important>> grep 'ENERGY|' myoutput.out </note>.
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 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>The binding energy is only significant if all terms were calculated with the same basis-set.</note>
    
 <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 the basis set (3x2 table)+  - Prepare a table with rows and columns: on the rows the basis set, on the columns different quantities (see above).
   - Compare the results with the published ones (note the conversion factors. You can use the tool at [[http://www.colby.edu/chemistry/PChem/Hartree.html|Energy converter]]   - Compare the results with the published ones (note the conversion factors. You can use the tool at [[http://www.colby.edu/chemistry/PChem/Hartree.html|Energy converter]]
   - Comment on the dependence on the basis set    - Comment on the dependence on the basis set 
exercises/2018_ethz_mmm/ethanol_2018.1521799738.txt.gz · Last modified: (external edit)