LIBERI: Library for numerical evaluation of electron-repulsion integrals
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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)
创建时间：
2019-11-11
