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Collecting all intermediates with an optimal scaling for the generalised-active-space coupled-cluster method with application to SbH
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry. Aarhus Univ, qLEAP Ctr Theoret Chem, Dept Chem, Aarhus, Denmark..
Aarhus Univ, qLEAP Ctr Theoret Chem, Dept Chem, Aarhus, Denmark..
2017 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 115, no 1-2, 90-108 p.Article in journal (Refereed) Published
Abstract [en]

A string-based coupled-cluster method of general excitation rank, with optimal scaling and easy collection of all possible intermediates, which accounts for special relativity within the four-component framework is presented. The easy identification and collection of intermediates is achieved by extending the excitation-class formalism and introducing a contraction order for the operator indices. Initially, all possible contractions between the Hamiltonian and the intermediateswith the cluster operator are found, stored and used for driving the algorithm, thereby defining an algorithm which allows for very complex state-selective, multi-reference, coupled-cluster calculations. The algorithm for solving the coupled-cluster equations can be used in both relativistic as well as non-relativistic calculations by appropriate restrictions in the excitation-class formalism. The capabilities of the new method are demonstrated in the application to the electronic ground state of the SbH molecule. In these calculations simulated multi-reference expansions with double, triple and quadruple excitations into the external space as well as the regular coupled-cluster hierarchy up to full quadruples excitations are compared. [GRAPHICS]

Place, publisher, year, edition, pages
TAYLOR & FRANCIS LTD , 2017. Vol. 115, no 1-2, 90-108 p.
Keyword [en]
Coupled cluster, relativity, multireference, algorithm
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-319773DOI: 10.1080/00268976.2016.1195926ISI: 000396794700010OAI: oai:DiVA.org:uu-319773DiVA: diva2:1088301
Available from: 2017-04-12 Created: 2017-04-12 Last updated: 2017-04-12Bibliographically approved

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Sørensen, Lasse Kragh
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