par Loreau, Jérôme
Référence AIP Conference Proceedings, 1618, page (585-588)
Publication Publié, 2014
Article révisé par les pairs
Résumé : We illustrate computational aspects of the calculation of the potential energy surfaces of small (up to five atoms) van der Waals complexes with high-level quantum chemistry techniques such as the CCSD(T) method with extended basis sets. We discuss the compromise between the required accuracy and the computational time. Further, we show how these potential energy surfaces can be fitted and used in dynamical calculations such as non-reactive inelastic scattering.