Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 12, Issue 10, Pages 4885-4896Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00713
Keywords
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Funding
- European Research Council [648932]
- European Research Council (ERC) [648932] Funding Source: European Research Council (ERC)
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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 Gorling-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.
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