Computation of molecular integrals over Slater-type orbitals. V. Calculation of multicenter electron-repulsion integrals using auxiliary functions
β Scribed by I.I. Guseinov; B.A. Mamedov
- Book ID
- 114144031
- Publisher
- Elsevier Science
- Year
- 2000
- Tongue
- English
- Weight
- 120 KB
- Volume
- 528
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
Analytical expressions through the binomial coefficients and recursive relations are derived for the expansion coefficients of overlap integrals in terms of a product of well-known auxiliary functions A and B . These formulas are especially k k useful for the calculation of overlap integrals for lar
Symbolic calculation is applied to the evaluation of molecular integrals over Slater orbitals (STOs). A recurrence scheme is developed for some new auxiliary functions that facilitate this work. Closed expressions are developed independently for use in spot checks. A table of formulas for the indivi