exercises:2014_ethz_mmm:reaction_energy
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exercise:reaction_energy [2014/03/27 13:42] – typo 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 | |
}} | }} | ||
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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 > | ||
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* CO2 | * CO2 | ||
* O2 TRIPLET | * O2 TRIPLET | ||
- | <note tip> Atomic coordinates for all the moelcules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </ | + | <note tip> Atomic coordinates for all the molecules, POTENTIAL and BASIS SET for KIND O are given at the end of the exercise. </ |
<note important> | <note important> | ||
| | ||
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</ | </ | ||
- | 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