6533b86dfe1ef96bd12cab7e

RESEARCH PRODUCT

The integral‐direct coupled cluster singles and doubles model

Ove ChristiansenHenrik KochAlfredo Sánchez De MerásTrygve Helgaker

subject

Computer scienceClose Coupling ApproximationSymmetry GroupsGeneral Physics and AstronomyBasis functionSymmetry groupUNESCO::FÍSICA::Química físicaComputational scienceCluster ModelClose Coupling Approximation ; Algorithms ; Cluster Model ; Electronic Structure ; Molecular Orbital Method ; Symmetry GroupsPhysics and Astronomy (all)Range (mathematics)Coupled clusterElectronic StructureComputational chemistryCluster (physics)Molecular symmetryMolecular Orbital MethodPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]Direct-coupled amplifierAlgorithms

description

An efficient and highly vectorized implementation of the coupled cluster singles and doubles (CCSD) model using a direct atomic integral technique is presented. The minimal number of n6processes has been implemented for the most time consuming terms and point group symmetry is used to further reduce operation counts and memory requirements. The significantly increased application range of the CCSD method is illustrated with sample calculations on several systems with more than 500 basis functions. Furthermore, we present the basic trends of an open ended algorithm and discuss the use of integral prescreening. © 1996 American Institute of Physics.

yearjournalcountryeditionlanguage
1996-03-15The Journal of Chemical Physics
https://doi.org/10.1063/1.471227