On the Calculation of Polycenter Integrals
✍ Scribed by J. M. André; G. Leroy
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2010
- Weight
- 98 KB
- Volume
- 78
- Category
- Article
- ISSN
- 0037-9646
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📜 SIMILAR VOLUMES
The calculation of molecular integrals is extremely important for applications to such diverse areas as statistical mechanics and quantum chemistry. A careful derivation of a method for calculating primitive Gaussian integrals originally proposed by Obara and Saika is presented. The basic recursion
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 ␣-functions äs coefficients. The exponentials in the ␣-functions are expanded, leading to representation in terms of stored E and
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