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 14:50] – [Questions] 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. | ||
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- | ==== 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: | ||
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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 | ||
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</ | </ | ||
- | * O potential | + | ==== Potential for Oxygen ==== |
< | < | ||
#O ALLELECTRON ALL | #O ALLELECTRON ALL | ||
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</ | </ | ||
- | * O2 coordinates | + | ==== Coordinates for O$_2$ ==== |
< | < | ||
O | O | ||
O | O | ||
</ | </ | ||
- | * CO2 coordinates | + | |
+ | ==== Coordinates for CO$_2$ ==== | ||
< | < | ||
C | C | ||
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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