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We have tested the original interaction-strength-interpolation (ISI) exchange-correlation functional for main group chemistry. The ISI functional is based on an interpolation between the weak and strong coupling limits and includes exact-exchange as well as the Görling–Levy second-order energy. We have analyzed in detail the basis-set dependence of the ISI functional, its dependence on the ground-state orbitals, and the influence of the size-consistency problem. We show and explain some of the expected limitations of the ISI functional (i.e., for atomization energies) but also unexpected results, such as the good performance for the interaction energy of dispersion-bonded complexes when the ISI correlation is used as a correction to Hartree–Fock.
American Chemical Society
Publication date: 
11 Oct 2016

Eduardo Fabiano, Paola Gori-Giorgi, Michael Seidl, Fabio Della Sala

Biblio References: 
Volume: 12 Issue: 10 Pages: 4885-4896
Journal of chemical theory and computation