Using the Lowdin alpha-function method in which displaced orbitals are expanded in spherical harmonics, two-center, two-electron repulsion integrals of the Coulomb, hybrid, and exchange type are done analytically using Slater-type orbitals. Computer algebra and integer arithmetic are used to obtain
An integral package for one-center integrals over Slater-Transform-Preuss functions
β Scribed by E. Yurtsever
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 37 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0010-4655
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Density functional theory requires precise numerical values for three- ## Ε½ . center nuclear attraction integrals, best obtained over Slater-type orbitals STOs . Efficient evaluation of three-center nuclear attraction integrals over STOs to predetermined accuracy is made possible by applying the
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