Using a Jacobi–Davidson “Nuclear Orbital” Method for Small Doped 3He Clusters

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

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Bibliographic Details
Published in:Few-body systems 2009-02, Vol.45 (2-4), p.233-236
Main Authors: de Lara-Castells, M. P., Mitrushchenkov, A. O., Delgado-Barrio, G., Villarreal, P.
Format: Article
Language:English
Subjects:
Atomic
Chemical Sciences
Hadrons
Heavy Ions
Molecular
Nuclear Physics
Optical and Plasma Physics
or physical chemistry
Particle and Nuclear Physics
Physics
Physics and Astronomy
Theoretical and
Citations: Items that this one cites
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Summary:An efficient full configuration-interaction (CI) treatment has been recently developed as a benchmark quantum chemistry (QC) method to study doped 3 He N 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 Cl 2 as dopant.
ISSN:0177-7963
1432-5411
DOI:10.1007/s00601-009-0035-6