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Evaluation of two-center overlap and coulomb integrals derived from slater-type orbitals

✍ Scribed by Herbert W. Jones

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
416 KB
Volume
21
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The strategy for the evaluation of two‐center overlap and Coulomb integrals is illustrated by using computer‐generated formulas produced from 1s orbitals. There is no loss in generality as these formulas have the same structure for higher quantum numbers. For small parameter values, singularities may be removed from the formulas by expanding exponential functions and collecting coefficients of like powers by machine. Suitable terminated expansions, along with exact formulas, permit high accuracy throughout the entire possible range of parameter values.

📜 SIMILAR VOLUMES

Computer-generated formulas for two-cent
Computer-generated formulas for two-center coulomb integrals over slater‒ type orbitals
✍ Herbert W. Jones 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 326 KB

## 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.