Abstract
The performance of functionals based on the idea of interpolating between the weak- and the strong-interaction limits the global adiabatic-connection integrand is carefully studied for the challenging case of noble-metal clusters. Different interpolation formulas are considered and various features of this approach are analyzed. It is found that these functionals, when used as a correlation correction to Hartree-Fock, are quite robust for the description of atomization energies, while performing less well for ionization potentials. Future directions that can be envisaged from this study and a previous one on main group chemistry are discussed.
Original language | English |
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Article number | 134106 |
Journal | Journal of Chemical Physics |
Volume | 148 |
Issue number | 13 |
DOIs | |
Publication status | Published - 7 Apr 2018 |
Funding
Financial support was provided by the European Research Council under No. H2020/ERC Consolidator Grant corr-DFT (Grant No. 648932). We thank TURBOMOLE GmbH for providing the TURBOMOLE program package.
Funders | Funder number |
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Horizon 2020 Framework Programme | 648932 |
European Research Council | H2020 |