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Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and cholesky decomposed two-electron integrals
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Physical and Analytical Chemistry, Quantum Chemistry.
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2011 (English)In: Collection of Czechoslovak Chemical Communications, ISSN 0010-0765, Vol. 76, no 6, 713-742 p.Article in journal (Refereed) Published
Abstract [en]

Parallelized implementation of the coupled cluster singles doubles with non-iterative triples in the MOLCAS program suite is described. The code benefits from the Cholesky decomposition of two-electron integrals and the algorithm is particularly designed for calculations using reduced optimized virtual orbital space. Different aspects of parallelization and its efficiency are discussed based on our recent successful calculations for medium sized molecules involving more than 1000 basis functions.

Place, publisher, year, edition, pages
2011. Vol. 76, no 6, 713-742 p.
Keyword [en]
Ab initio calculations, Electronic structure, Quantum chemistry, Coupled cluster, Cholesky decomposition, Parallelization, Noncovalent interaction, MOLCAS
URN: urn:nbn:se:uu:diva-155598DOI: 10.1135/cccc2011048ISI: 000291434900006OAI: oai:DiVA.org:uu-155598DiVA: diva2:427143
Available from: 2011-06-27 Created: 2011-06-27 Last updated: 2011-06-27Bibliographically approved

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