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An extremely efficient approach for accurate and rapid evaluation of three-centre two-electron Coulomb and hybrid integrals over B functions

✍ Scribed by Safouhi, Hassan

Book ID: 120623026
Publisher: Institute of Physics
Year: 2001
Tongue: English
Weight: 196 KB
Volume: 34
Category: Article
ISSN: 0305-4470
DOI: 10.1088/0305-4470/34/4/314

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📜 SIMILAR VOLUMES

Efficient and Rapid Evaluation of Three-

Efficient and Rapid Evaluation of Three-Center Two Electron Coulomb and Hybrid Integrals Using Nonlinear Transformations

✍ H. Safouhi; P.E. Hoggan 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 111 KB

Among the two electron integrals occurring in the molecular context, the threecenter Coulomb and hybrid integrals are numerous and difficult to evaluate to high accuracy. The analytical and numerical difficulties arise mainly from the presence of the spherical Bessel function and hypergeometric seri

Numerical Evaluation of Three-Center Two

Numerical Evaluation of Three-Center Two-Electron Coulomb and Hybrid Integrals Over B Functions Using the HD and(Hoverline D)Methods and Convergence Properties

✍ Hassan Safouhi 📂 Article 📅 2001 🏛 Springer 🌐 English ⚖ 225 KB

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