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Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals
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SYSNO ASEP 0360712 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Parallelized implementation of the CCSD(T) method in molcas using optimized virtual orbitals space and Cholesky decomposed two-electron integrals Author(s) Pitoňák, Michal (UOCHB-X)
Aquilante, F. (SE)
Hobza, Pavel (UOCHB-X) RID, ORCID
Neogrady, P. (SK)
Noga, J. (SK)
Urban, M. (SK)Number of authors 6 Source Title Collection of Czechoslovak Chemical Communications. - : Ústav organické chemie a biochemie AV ČR, v. v. i. - ISSN 0010-0765
Roč. 76, č. 6 (2011), s. 713-742Number of pages 29 s. Language eng - English Country CZ - Czech Republic Keywords cholesky decomposition ; parallelization ; noncovalent interaction Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000291434900006 DOI 10.1135/cccc2011048 Annotation 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. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2012
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