The properties of sine, spherical Bessel and reduced Bessel functions for improving convergence of semi-infinite very oscillatory integrals: the evaluation of three-centre nuclear attraction integrals over B functions

The HD and HD̄ Methods for Accelerating

The HD and HD̄ Methods for Accelerating the Convergence of Three-Center Nuclear Attraction and Four-Center Two-Electron Coulomb Integrals over B Functions and Their Convergence Properties

✍ Hassan Safouhi 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 141 KB

Three-center nuclear attraction and four-center two-electron Coulomb integrals over Slater-type orbitals are required for ab initio and density functional theory (DFT) molecular structure calculations. They occur in many millions of terms, even for small molecules and require rapid and accurate eval