Unbiased auxiliary basis sets for accurate two-electron integral approximations

Francesco Aquilante; Roland Lindh; Thomas Pedersen

doi:10.1063/1.2777146

Unbiased auxiliary basis sets for accurate two-electron integral approximations

Francesco Aquilante, Roland Lindh, Thomas Pedersen

Computational Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Journal	Journal of Chemical Physics
Volume	127
Issue number	11
DOIs	https://doi.org/10.1063/1.2777146
Publication status	Published - 2007

Bibliographical note

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)

Subject classification (UKÄ)

Theoretical Chemistry

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10.1063/1.2777146

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title = "Unbiased auxiliary basis sets for accurate two-electron integral approximations",

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 = "Francesco Aquilante and Roland Lindh and Thomas Pedersen",

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AU - Aquilante, Francesco

AU - Lindh, Roland

AU - Pedersen, Thomas

N1 - 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)

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

U2 - 10.1063/1.2777146

DO - 10.1063/1.2777146

M3 - Article

SN - 0021-9606

VL - 127

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 11

ER -

Unbiased auxiliary basis sets for accurate two-electron integral approximations

Abstract

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