Difference between revisions of "Learn CP2K"
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| − | Below are a series of exercises for learning CP2K. | + | Below are a series of exercises for learning CP2K. You need three files to run CP2K (download them below). Two files, starting with GTH, contain information on elements from the periodic table. Never edit these files. A third file is the input file that tells CP2K what to do. You can edit this file to run different types of jobs. To run CP2K, follow step four at [[Getting Started]]. |
| − | '''1.''' Calculate the heats of reactions for the following reactions. Compare your energies with values taken from the [http://cccbdb.nist.gov/ Computational Chemistry Database]. Pay attention to units. CP2K uses units of hartree. | + | ---- |
| + | '''1.''' Calculate the heats of reactions for the following reactions. Compare your energies with values taken from the [http://cccbdb.nist.gov/ Computational Chemistry Database] (Click Calculated Data on the left-hand menu, then choose D.1.a -Energies). Pay attention to units. CP2K uses units of hartree. Take the input file below and modify it for the different molecules. You can get starting coordinates from the [http://cccbdb.nist.gov/ Computational Chemistry Database] (Click Geometries on the left-hand menu). | ||
: a. H<sub>2</sub>O + CO → H<sub>2</sub> + CO<sub>2</sub> | : a. H<sub>2</sub>O + CO → H<sub>2</sub> + CO<sub>2</sub> | ||
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'''2.''' Determine the calculated bond lengths of CO, CH<sub>3</sub>,CH<sub>4</sub>. How do these compare with experimental values? | '''2.''' Determine the calculated bond lengths of CO, CH<sub>3</sub>,CH<sub>4</sub>. How do these compare with experimental values? | ||
| − | '''3.''' Calculate the vibrational frequencies of CO and CH<sub>4</sub>. How do these compare with experimental values? | + | '''3.''' Calculate the vibrational frequencies of CO and CH<sub>4</sub>. How do these compare with experimental values? You'll need to edit your file so that you have the line "RUN_TYPE VIBRATIONAL_ANALYSIS" instead of "RUN_TYPE GEO_OPT". Also add these lines after the "&END GLOBAL" line. |
| + | &VIBRATIONAL_ANALYSIS | ||
| + | |||
| + | NPROC_REP 16 | ||
| − | + | &END | |
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Revision as of 12:26, 20 September 2012
Below are a series of exercises for learning CP2K. You need three files to run CP2K (download them below). Two files, starting with GTH, contain information on elements from the periodic table. Never edit these files. A third file is the input file that tells CP2K what to do. You can edit this file to run different types of jobs. To run CP2K, follow step four at Getting Started.
1. Calculate the heats of reactions for the following reactions. Compare your energies with values taken from the Computational Chemistry Database (Click Calculated Data on the left-hand menu, then choose D.1.a -Energies). Pay attention to units. CP2K uses units of hartree. Take the input file below and modify it for the different molecules. You can get starting coordinates from the Computational Chemistry Database (Click Geometries on the left-hand menu).
- 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? You'll need to edit your file so that you have the line "RUN_TYPE VIBRATIONAL_ANALYSIS" instead of "RUN_TYPE GEO_OPT". Also add these lines after the "&END GLOBAL" line. &VIBRATIONAL_ANALYSIS
NPROC_REP 16
&END
