Computation of molecular integrals over Slater type orbitals I. Calculations of overlap integrals using recurrence relations
β Scribed by I.I. Guseinov; B.A. Mamedov
- Book ID
- 114143045
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 91 KB
- Volume
- 465
- 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
The multicenter charge-density expansion coefficients [I. I. Guseinov, J Mol Struct (Theochem) 417, 117 (1997)] appearing in the molecular integrals with an arbitrary multielectron operator were calculated for extremely large quantum numbers of Slater-type orbitals (STOs). As an example, using compu