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An efficient local coupled cluster method for accurate thermochemistry of large systems

Werner, Hans-Joachim and Schütz, Martin (2011) An efficient local coupled cluster method for accurate thermochemistry of large systems. The Journal of Chemical Physics 135 (14), p. 144116.

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Abstract

An efficient local coupled cluster method with single and double excitation operators and perturbative treatment of triple excitations [DF-LCCSD(T)] is described. All required two-electron integrals are evaluated using density fitting approximations. These have a negligible effect on the accuracy but reduce the computational effort by 1–2 orders of magnitude, as compared to standard ...

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Item Type:Article
Date:2011
Institutions:Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz
Identification Number:
ValueType
10.1063/1.3641642DOI
Classification:
NotationType
31.15.bwPACS
31.15.xpPACS
31.15.V- PACS
31.15.E-PACS
33.15.BhPACS
Keywords:coupled cluster calculations; density functional theory; electron correlations; excited states; molecular configurations; perturbation theory; thermochemistry; wave functions
Subjects:500 Science > 540 Chemistry & allied sciences
Status:Published
Refereed:Yes, this version has been refereed
Created at the University of Regensburg:Partially
Owner: Universitätsbibliothek Regensburg
Deposited On:12 Dec 2011 08:36
Last Modified:13 Mar 2014 18:16
Item ID:22923
Owner Only: item control page

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