LIBERI: Library for numerical evaluation of electron-repulsion integrals

Published: 1 Aug 2010 | Version 1 | DOI: 10.17632/c9v6fd5426.1
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Description of this data

Abstract
We provide a C library, called LIBERI, for numerical evaluation of four-center electron repulsion integrals, based on successive reduction of integral dimension by using Fourier transforms. LIBERI enables us to compute the integrals for numerically defined basis functions within 10^(- 5)Hartree accuracy as well as their derivatives with respect to the atomic nuclear positions. Damping of the Coulomb interaction can also be imposed to take account of screening effect.

Title of program: LIBERI
Catalogue Id: AEGG_v1_0

Nature of problem
Numerical evaluation of four-center electron-rupulsion integrals

Versions of this program held in the CPC repository in Mendeley Data
AEGG_v1_0; LIBERI; 10.1016/j.cpc.2010.03.019

This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)

Experiment data files

This data is associated with the following publication:

LIBERI: Library for numerical evaluation of electron-repulsion integrals

Published in: Computer Physics Communications

Latest version

  • Version 1

    2010-08-01

    Published: 2010-08-01

    DOI: 10.17632/c9v6fd5426.1

    Cite this dataset

    Toyoda, Masayuki; Ozaki, Taisuke (2010), “LIBERI: Library for numerical evaluation of electron-repulsion integrals ”, Mendeley Data, v1 http://dx.doi.org/10.17632/c9v6fd5426.1

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Categories

Surface Science, Condensed Matter Physics, Computational Physics

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