title: Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions.
abstract: 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 6-31G**, correlation consistent, and atomic natural orbital basis sets at the Hartree-Fock, density functional theory, and second-order Møller-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.
authors.affiliation: Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124 S-221 00 Lund, Sweden, and Department of Physical Chemistry, Sciences II, University of Geneva, Quai E. Ansermet 30, 1211 Geneva 4, Switzerland.
authors.forename: Jonas
authors.initials: J
authors.lastname: Boström
authors.affiliation: Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124 S-221 00 Lund, Sweden, and Department of Physical Chemistry, Sciences II, University of Geneva, Quai E. Ansermet 30, 1211 Geneva 4, Switzerland.
authors.forename: Francesco
authors.initials: F
authors.lastname: Aquilante
authors.affiliation: Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124 S-221 00 Lund, Sweden, and Department of Physical Chemistry, Sciences II, University of Geneva, Quai E. Ansermet 30, 1211 Geneva 4, Switzerland.
authors.forename: Thomas Bondo
authors.initials: TB
authors.lastname: Pedersen
authors.affiliation: Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124 S-221 00 Lund, Sweden, and Department of Physical Chemistry, Sciences II, University of Geneva, Quai E. Ansermet 30, 1211 Geneva 4, Switzerland.
authors.forename: Roland
authors.initials: R
authors.lastname: Lindh