title: The Effect of the Basis-Set Superposition Error on the Calculation of Dispersion Interactions:  A Test Study on the Neon Dimer.
abstract: The dispersion interactions of the Ne2 dimer were studied using both the long-range perturbative and supramolecular approaches:  for the long-range approach, full CI or string-truncated CI methods were used, while for the supramolecular treatments, the energy curves were computed by using configuration interaction with single and double excitation (CISD), coupled cluster with single and double excitation, and coupled-cluster with single and double (and perturbative) triple excitations. From the interatomic potential-energy curves obtained by the supramolecular approach, the C6 and C8 dispersion coefficients were computed via an interpolation scheme, and they were compared with the corresponding values obtained within the long-range perturbative treatment. We found that the lack of size consistency of the CISD approach makes this method completely useless to compute dispersion coefficients even when the effect of the basis-set superposition error on the dimer curves is considered. The largest full-CI space we were able to use contains more than 1 billion symmetry-adapted Slater determinants, and it is, to our knowledge, the largest calculation of second-order properties ever done at the full-CI level so far. Finally, a new data format and libraries (Q5Cost) have been used in order to interface different codes used in the present study.
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Antonio
authors.initials: A
authors.lastname: Monari
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Gian Luigi
authors.initials: GL
authors.lastname: Bendazzoli
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Evangelisti
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Celestino
authors.initials: C
authors.lastname: Angeli
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Nadia
authors.initials: N
authors.lastname: Ben Amor
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Stefano
authors.initials: S
authors.lastname: Borini
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Daniel
authors.initials: D
authors.lastname: Maynau
authors.affiliation: Dipartimento di Chimica Fisica e Inorganica, Universita di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Laboratoire de Physique Quantique, UMR 5626, Université Paul Sabatier, 118 Route de Narbonne, F-31062 Toulouse Cedex, France, Dipartimento di Chimica, Universita di Ferrara, via Borsari 46, I-44100 Ferrara, Italy, and CINECA, Consorzio Interuniversitario, via Magnanelli 6/3, I-46100 Casalecchio di Reno (BO), Italy.
authors.forename: Elda
authors.initials: E
authors.lastname: Rossi