Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives

E. Fabiano, P. Gori-Giorgi, M.W.J. Seidl, F. Della Sala

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

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.
Original languageEnglish
Pages (from-to)4885-4896
Number of pages12
JournalJournal of Chemical Theory and Computation
Volume12
Issue number10
DOIs
Publication statusPublished - 6 Sep 2016

    Fingerprint

Cite this