Journal
MOLECULAR PHYSICS
Volume 116, Issue 11, Pages 1428-1434Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2017.1416201
Keywords
CCSD; COSX; exchange term
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In this paper, we present a chain-of-sphere implementation of the external exchange term, the computational bottleneck of coupled-cluster calculations at the singles and doubles level. This implementation is compared to standard molecular orbital, atomic orbital and resolution of identity implementations of the same term within the ORCA package and turns out to be the most efficient one for larger molecules, with a better accuracy than the resolution-of-identity approximation. Furthermore, it becomes possible to perform a canonical CC calculation on a tetramer of nucleobases in 17 days, 20 hours. [GRAPHICS] .
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