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Unbiased auxiliary basis sets for accurate two-electron integral approximations

Aquilante, Francesco LU ; Lindh, Roland LU and Pedersen, Thomas LU (2007) In Journal of Chemical Physics 127(11).
Abstract
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. (c) 2007 American Institute of Physics.
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type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Physics
volume
127
issue
11
publisher
American Institute of Physics (AIP)
external identifiers
  • wos:000249667400013
  • scopus:34648828827
ISSN
0021-9606
DOI
10.1063/1.2777146
language
English
LU publication?
yes
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The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
a39d5373-87b6-463c-a9b3-3d2135ae635c (old id 656026)
date added to LUP
2016-04-01 12:07:52
date last changed
2020-12-29 04:25:04
@article{a39d5373-87b6-463c-a9b3-3d2135ae635c,
  abstract     = {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. (c) 2007 American Institute of Physics.},
  author       = {Aquilante, Francesco and Lindh, Roland and Pedersen, Thomas},
  issn         = {0021-9606},
  language     = {eng},
  number       = {11},
  publisher    = {American Institute of Physics (AIP)},
  series       = {Journal of Chemical Physics},
  title        = {Unbiased auxiliary basis sets for accurate two-electron integral approximations},
  url          = {http://dx.doi.org/10.1063/1.2777146},
  doi          = {10.1063/1.2777146},
  volume       = {127},
  year         = {2007},
}