Automated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods

TitleAutomated derivation and parallel computer implementation of renormalized and active-space coupled-cluster methods
Publication TypeJournal Article
Year of Publication2006
AuthorsPiecuch, P, Hirata, S, Kowalski, K, Fan, P-D, Windus, TL
JournalInternational Journal of Quantum Chemistry
Volume106
Issue1
Pagination79–97
Date Published08/2005
Abstract

Our recent efforts that have led to an automated derivation and computer implementation of the renormalized and active-space coupled-cluster {(CC)} methods with Tensor Contraction Engine {(TCE)} are summarized. The {TCE-generated} renormalized and active-space {CC} computer codes are parallel and applicable to closed- and open-shell references, enabling accurate calculations of potential energy surfaces along bond-breaking coordinates and excited states displaying a significant multi-reference character. The effectiveness of the new codes in describing electronic quasi-degeneracies is illustrated by the renormalized {CC} calculations of the potential energy curve of {HCl} and the active-space {CC} calculations for the low-lying excited states of the Be3 system. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006