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DFT Performance in the IQA Energy Partition of Small Water Clusters
preprintsubmitted on 10.08.2019, 00:00 and posted on 12.08.2019, 15:19 by Fernando Jiménez-Grávalos, José Luis Casals-Sainz, Evelio Francisco, Tomás Rocha-Rinza, Angel Martín Pendás, Jose Manuel Guevara-Vela
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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in Theoretical Chemistry Accounts