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Quantum chemistry on parallel computer architectures: oupled-cluster theory applied to the bending potential of fulminic acid
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
1992 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 194, no 1-2, 84-94 p.Article in journal (Refereed) Published
Abstract [en]

We present a formulation of the singles and doubles coupled-cluster (CCSD) method suitable for distributed memory parallel computer architectures. Results from test calculations using up to 128 nodes of the Intel i860 hypercube are presented. Although the new algorithm is highly parallel, the asymptotic speed is quickly reached due to the input/output (IO) demands on the concurrent file system. To alleviate these IO problems, as well as disk storage requirements, we propose a “semi-direct” CCSD method whereby the atomic orbital integrals are evaluated in each iteration of the procedure in order to determine the contribution from certain terms. Using CCSD(T)/TZ2P optimized geometries, the calculations show that the Born-Oppenheimer ground-state potential energy surface yields a linear structure for fulminic acid. HCNO, in agreement with the semirigid bender analysis by Bunker, Landsberg and Winnewisser.

Place, publisher, year, edition, pages
1992. Vol. 194, no 1-2, 84-94 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143947DOI: 10.1016/0009-2614(92)85747-XISI: A1992JA66000015OAI: oai:DiVA.org:uu-143947DiVA: diva2:394312
Available from: 2011-02-02 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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