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Unbiased auxiliary basis sets for accurate two-electron integral approximations
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2007 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 127, no 11, 114107- p.Article in journal (Refereed) Published
Abstract [en]

We propose Cholesky decomposition (CD) of the atomic two-electron integral matrix as a robust and general technique for generating auxiliary basis sets for the density fitting approximation. The atomic CD (aCD) auxiliary basis set is calculated on the fly and is not biased toward a particular quantum chemical method. Moreover, the accuracy of the aCD basis set can be controlled with a single parameter.

Place, publisher, year, edition, pages
2007. Vol. 127, no 11, 114107- p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143885DOI: 10.1063/1.2777146PubMedID: 17887828OAI: oai:DiVA.org:uu-143885DiVA: diva2:392361
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08

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