✦ LIBER ✦

Numerical evaluation of three- and four-center bielectronic integrals using exponential-type atomic orbitals

✍ Scribed by J. C. Cesco; C. C. Denner; A. E. Rosso; J. E. Perez; F. S. Ortiz; R. H. Contreras; C. G. Giribet; M. C. Ruiz De Azúa

Publisher: John Wiley and Sons
Year: 1995
Tongue: English
Weight: 369 KB
Volume: 16
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540161207

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✦ Synopsis

Three-and four-center Slater orbital bielectronic integrals are evaluated by means of a complete function set. The method provides a series to approximate the bielectronic integrals. Their corresponding partial sums are analyzed in detail for 1 s orbitals. The comparison with the Fourier transform-based method brings forth encouraging perspectives for the present approach.

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Efficient and Rapid Numerical Evaluation of the Two-Electron, Four-Center Coulomb Integrals Using Nonlinear Transformations and Useful Properties of Sine and Bessel Functions

✍ Hassan Safouhi 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 134 KB

Two-electron, four-center Coulomb integrals are undoubtedly the most difficult type involved in ab initio and density functional theory molecular structure calculations. Millions of such integrals are required for molecules of interest; therefore rapidity is the primordial criterion when the precisi