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

URN to cite this document:
urn:nbn:de:bvb:355-epub-229239
DOI to cite this document:
10.5283/epub.22923
Werner, Hans-Joachim ; Schütz, Martin
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Date of publication of this fulltext: 12 Dec 2011 08:36


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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