  In this introductory review, we give an overview of the computational
chemistry methods commonly used in the field of metal-organic frameworks
(MOFs), to describe or predict the structures themselves and characterize their
various properties, either at the quantum chemical level or through classical
molecular simulation. We discuss the methods for the prediction of crystal
structures, geometrical properties and large-scale screening of hypothetical
MOFs, as well as their thermal and mechanical properties. A separate section
deals with the simulation of adsorption of fluids and fluid mixtures in MOFs.
