A strategy is presented for the calculation of two-center overlap integrals over Slater-type orbitals. Displaced orbitals are expanded in spherical harmonics with Lowdin β£-functions Γ€s coefficients. The exponentials in the β£-functions are expanded, leading to representation in terms of stored E and
The calculation of overlap integrals between slater-type orbitals with nearly equal exponents
β Scribed by W.H. De Jeu
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 139 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0009-2614
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A general formula has been established for the overlap integrals with the same screening parameters of Slater-type orbitals in terms of bionomial coefficients. The final results are especially useful for the calculation of these integrals for large quantum numbers, which occur in the multicenter int
Using expansion formulas for the charge-density over Slater-type orbitals (STOs) obtained by the one of authors [I. I. Guseinov, J Mol Struct (Theochem) 1997, 417, 117] the multicenter molecular integrals with an arbitrary multielectron operator are expressed in terms of the overlap integrals with t
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
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