caa a22 4500 60548869X CHVBK 20210128100456.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00214-015-1740-5 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1740-5 Assessment of the TCA functional in computational chemistry and solid-state physics [Elektronische Daten] [E. Fabiano, L. Constantin, A. Terentjevs, F. Della Sala, P. Cortona] We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional (Tognetti et al. in J Chem Phys 128:034101, 2008) for a variety of electronic systems. We find that, even if the TCA functional is not exact for the uniform electron gas, it is very accurate for the jellium surface correlation energies and it gives a realistic description of the quantum oscillations and surface effects of various jellium clusters that are important model systems in computational chemistry and solid-state physics. When the TCA correlation is combined with the non-empirical PBEint, Wu-Cohen, and PBEsol $$_b$$ b exchange functionals, the resulting exchange-correlation approximations provide good performances for a broad palette of systems and properties, being reasonably accurate for thermochemistry and geometry of molecules, transition metal complexes, non-covalent interactions, equilibrium lattice constants, bulk moduli, and cohesive energies of solids. Springer-Verlag Berlin Heidelberg, 2015 Density functional theory nationallicence Correlation functional nationallicence Exchange-correlation functional nationallicence Generalized gradient approximation nationallicence TCA correlation nationallicence Fabiano E. Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy aut Constantin L. Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, 73010, Via Barsanti, Arnesano, Italy aut Terentjevs A. Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy aut Della Sala F. Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy aut Cortona P. Laboratoire Structures, Propriétés et Modélisation des Solides, CentraleSupélec, CNRS UMR 8580, Université Paris-Saclay, Grande Voie des Vignes, 92295, Châtenay-Malabry, France aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-14 1432-881X 134:11<1 2015 134 214 https://doi.org/10.1007/s00214-015-1740-5 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1740-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Fabiano E. Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy aut NATIONALLICENCE 700 1- Constantin L. Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia, 73010, Via Barsanti, Arnesano, Italy aut NATIONALLICENCE 700 1- Terentjevs A. Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy aut NATIONALLICENCE 700 1- Della Sala F. Istituto Nanoscienze-CNR, Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), 73100, via Arnesano, Lecce, Italy aut NATIONALLICENCE 700 1- Cortona P. Laboratoire Structures, Propriétés et Modélisation des Solides, CentraleSupélec, CNRS UMR 8580, Université Paris-Saclay, Grande Voie des Vignes, 92295, Châtenay-Malabry, France aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/11(2015-11-01), 1-14 1432-881X 134:11<1 2015 134 214