Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters

M. P. de Lara Castells (1) , Alexander Mitrushchenkov (2) , G. Delgado-Barrio (3) , P. Villarreal

1 CSIC - Consejo Superior de Investigaciones Cientificas [España] = Spanish National Research Council [Spain]
2 MSME - Laboratoire de Modélisation et Simulation Multi Echelle
3 IMAFF

An efficient full configuration-interaction (CI) treatment has been recently developed as a benchmark quantum chemistry (QC) method to study doped 3HeN clusters [J Chem Phys 125:221101, 2006]. The method, which uses an iterative Jacobi-Davidson diagonalization algorithm, is applied here to small clusters (N ≤ 4) containing Cl2 as dopant.

Domaines: Chimie théorique et/ou physique

M. P. de Lara Castells, Alexander Mitrushchenkov, G. Delgado-Barrio, P. Villarreal. Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters. Few-Body Systems, 2009, 45 (2-4), pp.233-236. ⟨10.1007/s00601-009-0035-6⟩. ⟨hal-00769193⟩