exercises:2014_ethz_mmm:reaction_energy
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| Both sides previous revisionPrevious revisionNext revision | Previous revisionLast revisionBoth sides next revision | ||
| exercise:reaction_energy [2014/03/28 14:59] – oschuett | exercise:2014_ethz_mmm:reaction_energy [2014/10/15 13:31] – oschuett | ||
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| Ground state oxygen, O2, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet. | Ground state oxygen, O2, is a triplet diradical, a property which can explain why liquid oxygen is paramagnetic and attracted to the poles of a magnet. | ||
| - | {{ :exercise:o3.png?600 | | + | {{ o3.png?600 | |
| }} | }} | ||
| Line 16: | Line 16: | ||
| Run a single point calculation for CH4, using the given input file. | Run a single point calculation for CH4, using the given input file. | ||
| - | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[exercise:basis_sets|Basis Sets]] | + | Note that the file contains explicit basis sets and potential for all-electron calculations. An explanation of the basis set formats is given here: [[basis_sets|Basis Sets]] |
| <code - CH4.inp > | <code - CH4.inp > | ||
| Line 165: | Line 165: | ||
| </ | </ | ||
| - | Another example can be found here [[exercise:basis_sets|Basis Sets]] | + | Another example can be found here [[basis_sets|Basis Sets]] |
| ==== 3.Step ==== | ==== 3.Step ==== | ||
exercises/2014_ethz_mmm/reaction_energy.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1