Journal
PHYSICAL REVIEW LETTERS
Volume 119, Issue 22, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.119.223003
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Funding
- U.S. Department of Energy [DE-FG02-01ER15228]
- U.S. Department of Energy (DOE) [DE-FG02-01ER15228] Funding Source: U.S. Department of Energy (DOE)
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We propose a new approach to the determination of accurate electronic energies that are equivalent to the results of high-level coupled-cluster (CC) calculations. The approach is based on merging the CC(P; Q) formalism, which corrects energies obtained with an arbitrary truncation in the cluster operator, with the stochastic configuration interaction and CC ideas. The advantages of the proposed methodology are illustrated by molecular examples, where the goal is to recover the energetics obtained in the CC calculations with a full treatment of singly, doubly, and triply excited clusters.
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