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Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2009 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 5, no 6, 1545-1553 p.Article in journal (Refereed) Published
Abstract [en]

The accuracy of auxiliary basis sets derived by Cholesky decompositions of the electron repulsion integrals is assessed in a series of benchmarks on total ground state energies and dipole moments of a large test set of molecules. The test set includes molecules composed of atoms from the first three rows of the periodic table as well as transition metals. The accuracy of the auxiliary basis sets are tested for the 6-31 G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Moller-Plesset levels of theory. By decreasing the decomposition threshold, a hierarchy of auxiliary basis sets is obtained with accuracies ranging from that of standard auxiliary basis sets to that of conventional integral treatments.

Place, publisher, year, edition, pages
2009. Vol. 5, no 6, 1545-1553 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143869DOI: 10.1021/ct9000284OAI: oai:DiVA.org:uu-143869DiVA: diva2:392347
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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