What are the keywords required in the gulp input file or how to create a gulp input file for the calculation of adsorption energies and diffusivities for the guest gas molecules in porous host material?
Calculation of adsorption energies and diffusivities are the result of multiple calculations (in the first instance) and post-run analysis (in the second) & so there are no specific keywords for these calculations. You should think about the method you want to use to determine these and then look for these in manual as well as thinking about the appropriate boundary conditions/ensemble.