Implementation of the multireference Brillouin-Wigner and Mukherjee's coupled cluster methods with non-iterative triple excitations utilizing reference-level parallelism

In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and d...

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Bibliographic Details
Published in:The Journal of chemical physics 2012-09, Vol.137 (9), p.094112-094112
Main Authors: Bhaskaran-Nair, Kiran, Brabec, Jiří, Aprà, Edoardo, van Dam, Hubertus J J, Pittner, Jiří, Kowalski, Karol
Format: Article
Language:English
Subjects:
Accounting
AMPLITUDES
Brillouin-Wigner
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Clusters
CONFIGURATION INTERACTION
coupled cluster
Environmental Molecular Sciences Laboratory
Excitation
excitations
IMPLEMENTATION
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
ISOMERS
Manifolds
Microprocessors
MRCC
Mukherjee
multireference
parallelism
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Summary:In this paper we discuss the performance of the non-iterative state-specific multireference coupled cluster (SS-MRCC) methods accounting for the effect of triply excited cluster amplitudes. The corrections to the Brillouin-Wigner and Mukherjee's MRCC models based on the manifold of singly and doubly excited cluster amplitudes (BW-MRCCSD and Mk-MRCCSD, respectively) are tested and compared with exact full configuration interaction results for small systems (H(2)O, N(2), and Be(3)). For the larger systems (naphthyne isomers) the BW-MRCC and Mk-MRCC methods with iterative singles, doubles, and non-iterative triples (BW-MRCCSD(T) and Mk-MRCCSD(T)) are compared against the results obtained with single reference coupled cluster methods. We also report on the parallel performance of the non-iterative implementations based on the use of processor groups.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4747698