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Electron repulsion integrals for self-energy calculations

✍ Scribed by Y. Pavlyukh; J. Berakdar

Book ID
119222383
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
888 KB
Volume
184
Category
Article
ISSN
0010-4655

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πŸ“œ SIMILAR VOLUMES

Inequalities For Electron Repulsion Inte
Inequalities For Electron Repulsion Integrals
✍ James D. Power; Russell M. Pitzer πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 486 KB

We derive a number of inequalities which must be satisfied by the interelectron repulsion integrals occurring in quantum mechanical calculations. These inequalities are valid for any type of basis functions or orbitals. They can be useful in testing computer programs which evaluate these integrals.

Empirical penetration functions and two-
Empirical penetration functions and two-center electron repulsion integrals for semiempirical calculations of electronic structure
✍ D. E. Parry; M. A. Whitehead πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 295 KB πŸ‘ 1 views

## Abstract Explicit functional forms for both the two‐electron Coulomb integral, (__aa∣bb__), and the one‐center core–orbital integrals, __Z__ (__aa__∣__Z__~__A__~), are derived which permit the penetration integrals to be fully derived and calculated. With these forms the ^3^Ξ£ of the H~2~ molecul