LIBERI: Library for numerical evaluation of electron-repulsion integrals. 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.
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References in zbMATH (referenced in 1 article )
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- Toyoda, Masayuki; Ozaki, Taisuke: LIBERI: Library for numerical evaluation of electron-repulsion integrals (2010)