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Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions

Boström, Jonas LU ; Aquilante, Francesco LU ; Bondo Pedersen, Thomas and Lindh, Roland LU (2009) In Journal of Chemical Theory and Computation 5(6). p.1545-1553
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 6-31 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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
5
issue
6
pages
1545 - 1553
publisher
The American Chemical Society
external identifiers
  • wos:000266865000010
  • scopus:67650155880
ISSN
1549-9618
DOI
10.1021/ct9000284
language
English
LU publication?
yes
id
a361febc-28a7-4bc2-82a7-13d68ec16620 (old id 1442055)
date added to LUP
2009-07-27 13:35:06
date last changed
2017-10-22 03:51:24
@article{a361febc-28a7-4bc2-82a7-13d68ec16620,
  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 6-31 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.},
  author       = {Boström, Jonas and Aquilante, Francesco and Bondo Pedersen, Thomas and Lindh, Roland},
  issn         = {1549-9618},
  language     = {eng},
  number       = {6},
  pages        = {1545--1553},
  publisher    = {The American Chemical Society},
  series       = {Journal of Chemical Theory and Computation},
  title        = {Ab Initio Density Fitting: Accuracy Assessment of Auxiliary Basis Sets from Cholesky Decompositions},
  url          = {http://dx.doi.org/10.1021/ct9000284},
  volume       = {5},
  year         = {2009},
}