LIBERI: Library for numerical evaluation of electron-repulsion integrals

Published: 1 August 2010| Version 1 | DOI: 10.17632/c9v6fd5426.1
Masayuki Toyoda, Taisuke Ozaki


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)



Surface Science, Condensed Matter Physics, Computational Physics