Difference between revisions of "Learn CP2K"
From Deskins Group Resources
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: c. CH<sub>4</sub> + O<sub>2</sub> → CO<sub>2</sub> + H<sub>2</sub>O ''Note:'' You will need to run O<sub>2</sub> as a triplet; add "MULTIPLICITY 3" after "&DFT" in the input file. | : c. CH<sub>4</sub> + O<sub>2</sub> → CO<sub>2</sub> + H<sub>2</sub>O ''Note:'' You will need to run O<sub>2</sub> as a triplet; add "MULTIPLICITY 3" after "&DFT" in the input file. | ||
| − | '''2.''' Determine the | + | '''2.''' Determine the calculated bond lengths of CO, CH<sub>3</sub>,CH<sub>4</sub>. How do these compare with experimental values? |
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| + | '''3.''' Calculate the vibrational frequencies of CO and CH<sub>4</sub>. How do these compare with experimental values? | ||
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| + | ---- | ||
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| + | Here is a sample input file to get you started. | ||
Revision as of 08:59, 19 September 2012
Below are a series of exercises for learning CP2K.
1. Calculate the heats of reactions for the following reactions. Compare your energies with values taken from the Computational Chemistry Database. Pay attention to units. CP2K uses units of hartree.
- a. H2O + CO → H2 + CO2
- b. NH3 + 1/2 H2 → NH4
- c. CH4 + O2 → CO2 + H2O Note: You will need to run O2 as a triplet; add "MULTIPLICITY 3" after "&DFT" in the input file.
2. Determine the calculated bond lengths of CO, CH3,CH4. How do these compare with experimental values?
3. Calculate the vibrational frequencies of CO and CH4. How do these compare with experimental values?
Here is a sample input file to get you started.
