Three-center Gaussian-type-orbital integral evaluation using solid spherical harmonics
β Scribed by Dunlap, Brett I.
- Book ID
- 120735568
- Publisher
- The American Physical Society
- Year
- 1990
- Tongue
- English
- Weight
- 491 KB
- Volume
- 42
- Category
- Article
- ISSN
- 1050-2947
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π SIMILAR VOLUMES
Three-and four-center Slater orbital bielectronic integrals are evaluated by means of a complete function set. The method provides a series to approximate the bielectronic integrals. Their corresponding partial sums are analyzed in detail for 1 s orbitals. The comparison with the Fourier transform-b
## Abstract Formulas are derived for all Hamiltonian integrals required for molecular computations using a novel basis for singleβcenter expansions. The basis orbitals depend exponentially upon Ξ±(__r__ β Ο)^2^ where __r__ and Ο are the distance from center to electron and to a variationally scaled