The effect of the basis-set superposition error on the calculation of dispersion interactions: A test study on the neon dimer

Antonio Monari (1) , Gian Luigi Bendazzoli (1) , Stefano Evangelisti (2) , Celestino Angeli (3) , Nadia Ben Amor (2) , Stefano Borini , Daniel Maynau (2) , Elda Rossi (4)

1 Dipartimento di Chimica Fisica e Inorganica
2 GMO - Groupe THEO (LCPQ)
3 Dipartimento di Chimica
4 CINECA [Bologna]

Antonio Monari, Gian Luigi Bendazzoli, Stefano Evangelisti, Celestino Angeli, Nadia Ben Amor, et al.. The effect of the basis-set superposition error on the calculation of dispersion interactions: A test study on the neon dimer. Journal of Chemical Theory and Computation, 2007, 3 (2), pp.477-485. ⟨10.1021/ct6003005⟩. ⟨hal-00967899⟩