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DFT Performance in the IQA Energy Partition of Small Water Clusters

preprint
submitted on 10.08.2019 and posted on 12.08.2019 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.

Funding

MINECO CTQ2015-65790-P

FICYT IDI-2018-000177

MINECO BES-2016-076986

CONACYT 253776

History

Email Address of Submitting Author

jmguevarav@gmail.com

Institution

University of Oviedo

Country

Spain

ORCID For Submitting Author

0000-0003-1782-6792

Declaration of Conflict of Interest

No conflict of interest

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in Theoretical Chemistry Accounts

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