Theoretical and Computational Chemistry

DFT Performance in the IQA Energy Partition of Small Water Clusters


In this contribution, we assess performance of a large set of exchange-correlation functionals in the description of hydrogen bonding within the Interacting Quantum Atoms (IQA) energy partition. Apart from LDA-like approximations, all the considered families of exchange-correlation functionals (GGA, meta-GGA, and hybrid) reproduce the trends associated with hydrogen-bond non-additive effects computed with reference Møller-Plesset and coupled cluster wave functions. This might be further exploited in the examination of larger hydrogen-bonded complexes.


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