This Letter reports the parallel implementation of the Multireference Brillouin-Wigner Coupled Cluster method with Single and Double excitations (MR BWCCSD). Preliminary tests for systems composed of 304 and 440 correlated orbitals demonstrate the performance of our implementation across 1000 cores and clearly indicate the advantages of using improved task scheduling. Possible ways for further improvements of the parallel performance are also delineated. (C) 2011 Published by Elsevier B. V.
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Hassan II Univ, Fac Sci Ain Chock, Dept Math & Comp Sci, Casablanca, MoroccoHassan II Univ, Fac Sci Ain Chock, Dept Math & Comp Sci, Casablanca, Morocco
Chamlal, Hasna
Aaboub, Fadwa
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Mohammed V Univ Rabat, Fac Educ Sci, Rabat, MoroccoHassan II Univ, Fac Sci Ain Chock, Dept Math & Comp Sci, Casablanca, Morocco
Aaboub, Fadwa
Ouaderhman, Tayeb
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Hassan II Univ, Fac Sci Ain Chock, Dept Math & Comp Sci, Casablanca, MoroccoHassan II Univ, Fac Sci Ain Chock, Dept Math & Comp Sci, Casablanca, Morocco
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Pacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Pathak, Himadri
Panyala, Ajay
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Pacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Panyala, Ajay
Peng, Bo
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Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99354 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Peng, Bo
Bauman, Nicholas P.
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Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99354 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Bauman, Nicholas P.
Mutlu, Erdal
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Pacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Mutlu, Erdal
Rehr, John J.
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Univ Washington, Dept Phys, Seattle, WA 98195 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Rehr, John J.
Vila, Fernando D.
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Univ Washington, Dept Phys, Seattle, WA 98195 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA
Vila, Fernando D.
Kowalski, Karol
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Pacific Northwest Natl Lab, Phys Sci Div, Richland, WA 99354 USAPacific Northwest Natl Lab, Adv Comp Math & Data Div, Richland, WA 99354 USA