exercises:2015_ethz_mmm:reaction_energy
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| exercises:2015_ethz_mmm:reaction_energy [2015/04/16 14:32] – oschuett | exercises:2015_ethz_mmm:reaction_energy [2015/04/16 15:29] – [Coordinates for CO$_2$] oschuett | ||
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| For this reason, to get the energy of the O$_2$ molecule, a LSD calculation is required. | For this reason, to get the energy of the O$_2$ molecule, a LSD calculation is required. | ||
| - | ==== 1.Step ==== | + | ===== 1.Step |
| Run a single point calculation for CH$_4$, using the given input file. | Run a single point calculation for CH$_4$, using the given input file. | ||
| Line 143: | Line 143: | ||
| - | ==== 2.Step ==== | + | ===== 2.Step |
| Modify the input in order to perform the same calculation for: | Modify the input in order to perform the same calculation for: | ||
| Line 168: | Line 168: | ||
| Another example can be found here [[basis_sets|Basis Sets]] | Another example can be found here [[basis_sets|Basis Sets]] | ||
| - | ==== 3.Step ==== | + | ===== 3.Step |
| At the end, you should get a table like: | At the end, you should get a table like: | ||
| ^ Species ^ Total Energy ^ | ^ Species ^ Total Energy ^ | ||
| - | | CH4 | ... | | + | | CH$_4$ |
| - | | O2 | + | | O$_2$ | ... | |
| - | | H2O | ... | | + | | H$_2$O |
| - | | CO2 | ... | | + | | CO$_2$ |
| Now you can compute the overall reaction energy. | Now you can compute the overall reaction energy. | ||
| - | ==== Questions ==== | + | ===== Questions |
| - | | + | |
| - | * (Optional) | + | - What is the overall reaction energy |
| + | | ||
| - | ==== Additional material | + | ===== Appendix ===== |
| - | O BASIS SET | + | |
| + | ==== Basis Set for Oxygen ==== | ||
| < | < | ||
| #O pc-1 | #O pc-1 | ||
| Line 208: | Line 210: | ||
| </ | </ | ||
| - | * O potential | + | ==== Potential for Oxygen ==== |
| < | < | ||
| #O ALLELECTRON ALL | #O ALLELECTRON ALL | ||
| Line 215: | Line 217: | ||
| </ | </ | ||
| - | * O2 coordinates | + | ==== Coordinates for O$_2$ ==== |
| - | < | + | < |
| O | O | ||
| O | O | ||
| </ | </ | ||
| - | * CO2 coordinates | + | |
| - | < | + | ==== Coordinates for CO$_2$ ==== |
| + | < | ||
| C | C | ||
| O | O | ||
| O | O | ||
| </ | </ | ||
| - | * H2O coordinates | + | |
| + | ==== Coordinates for H$_2$O ==== | ||
| < | < | ||
| O | O | ||
exercises/2015_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1