TY - JOUR
T1 - Interaction-Strength Interpolation Method for Main-Group Chemistry
T2 - Benchmarking, Limitations, and Perspectives
AU - Fabiano, E.
AU - Gori-Giorgi, P.
AU - Seidl, M.W.J.
AU - Della Sala, F.
PY - 2016/9/6
Y1 - 2016/9/6
N2 - 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.
AB - 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.
U2 - 10.1021/acs.jctc.6b00713
DO - 10.1021/acs.jctc.6b00713
M3 - Article
SN - 1549-9618
VL - 12
SP - 4885
EP - 4896
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 10
ER -
