Interaction-Strength Interpolation Method for Main-Group Chemistry: Benchmarking, Limitations, and Perspectives.
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.
Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), Istituto Nanoscienze-CNR , Via per Arnesano 16, 73100 Lecce, Italy.|Center for Biomolecular Nanotechnologies@UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, 73010 Arnesano, Italy.
Eduardo
E
Fabiano
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
Paola
P
Gori-Giorgi
Department of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit , De Boelelaan 1083, 1081HV Amsterdam, The Netherlands.
Michael
M
Seidl
Euromediterranean Center for Nanomaterial Modelling and Technology (ECMT), Istituto Nanoscienze-CNR , Via per Arnesano 16, 73100 Lecce, Italy.|Center for Biomolecular Nanotechnologies@UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, 73010 Arnesano, Italy.
Fabio
F
Della Sala