Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems

Sylvain Chabbal (1) , Hermann Stoll (2) , Hans-Joachim Werner (2) , Thierry Leininger (1)

1 GMO - Groupe THEO (LCPQ)
2 Institute for Theoretical Chemistry

The formalism for analytical gradients in short-range density functional schemes with long-range ab-initio corrections sr-DFT/lr-ab initio is presented. On the density-functional side, both sr-LDA and sr-PBE are available, while on the ab-initio side lr-HF and lr-MP2 are possible. Details of the implementation in the Molpro package are given. Results from test calculations using different basis sets on weakly bound systems of the HB6/04, DI6/04, CT7/04 and WI9/04 databases are presented.

Mots clés: Physical Sciences

Domaines: Chimie

Sylvain Chabbal, Hermann Stoll, Hans-Joachim Werner, Thierry Leininger. Analytic gradients for the combined sr-DFT/lr-MP2 method: Application to weakly bound systems. Molecular Physics, 2010, 108 (24), pp.3373. ⟨10.1080/00268976.2010.510807⟩. ⟨hal-00633605⟩