Learn CP2K

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 optimal bond length of CO. How does this compare with experimental values?