ABSTRACT
Accurate ab initio description of the adsorbate-adsorbent inter-
actions in MOFs containing coordinatively unsaturated transition
metal sites represents a significant challenge for computational
chemists. The following complications are often faced: (i) spin
coupling between the unpaired electrons on individual transition
metal ions, (ii) complicated electronic structure of individual tran-
sition metal ions or metal-oxo-clusters resulting in multireference
character of corresponding wavefunction, and (iii) the importance
of dispersion interaction between adsorbate and adsorbent. As
a consequence, a reliability of computational methods based on
popular density functional theory (DFT) is often insufficient.
The suitability, reliability, and accuracy of DFT methods for the
description of adsorption in MOFs are discussed in this chapter
on the basis of the comparison with highly accurate wavefunction-
based methods and with accurate experimental data.