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We have studied the correlation potentials produced by various adiabatic connection models (ACMs) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as well as to state-of-the-art ab initio DFT approaches. We have found that all the ACMs yield correlation potentials that exhibit a correct behavior, quite resembling scaled second-order Görling-Levy (GL2) potentials and including most of the physically meaningful features of the accurate reference data. The behavior and contribution of the strong-interaction limit potentials have also been investigated and discussed.
American Chemical Society
Publication date: 
8 Jan 2019

Eduardo Fabiano, Szymon Śmiga, Sara Giarrusso, Timothy J Daas, Fabio Della Sala, Ireneusz Grabowski, Paola Gori-Giorgi

Biblio References: 
Volume: 15 Issue: 2 Pages: 1006-1015
Journal of chemical theory and computation