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Computer-generated formulas for two-center coulomb integrals over slater‒ type orbitals

✍ Scribed by Herbert W. Jones

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
326 KB
Volume
20
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

Formulas can be automatically generated for all two‐center Coulomb integrals over Slater‐type orbitals by means of the “C‐matrix” single‐center expansion method with use of “computer algebra.” The formula coefficients may be stored in two‐dimensional arrays.

📜 SIMILAR VOLUMES

Computer-generated formulas for some thr
Computer-generated formulas for some three-center molecular integrals over Slater-type orbitals
✍ Herbert W. Jones 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB

## Abstract Exact computer‐generated formulas can be produced for each term of an infinite series that gives the value of three‐center Coulomb integrals over Slater‐type orbitals of the __s__‐type with equal screening constants. As a specific example, the Coulomb energy of an equilateral triangular

Computer-generated formulas for overlap
Computer-generated formulas for overlap integrals of slater-type orbitals
✍ Herbert W. Jones 📂 Article 📅 1980 🏛 John Wiley and Sons 🌐 English ⚖ 217 KB

## Abstract Using a modified form of Sharma's method for the expansion of a Slater‐type orbital in spherical harmonics about a displaced center, a general expression for the overlap integral between two orbitals is derived that is equivalent to that given by Sharma. By use of a simple kind of “comp