In the Hylleraas-CI method, first proposed by Sims and Hagstrom, correlation factors of the type r& are included into the configurations of a CI expansion. The computation of the matrix elements requires the evaluation of different two-, three-, and four-electron integrals. In this article we presen
The Hylleraas–CI integrals in molecular, calculations. II. Three-and four-electron integrals and tests for two-electron many-center integrals
✍ Scribed by A. Largo-Cabrerizo; C. Urdaneta; G. C. Lie; E. Clementi
- Publisher
- John Wiley and Sons
- Year
- 1987
- Tongue
- English
- Weight
- 567 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0020-7608
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📜 SIMILAR VOLUMES
The general theory of three-electron Hylleraas-Configuration-Interaction method using linear correlation factors of the form r, has been implemented for molecular systems using Cartesian Gaussians as basis sets. A brief review of the theory and the form of the three-electron integrals is presented.
## Abstract A new integral approximation for use in molecular electronic structure calculations is proposed as an alternative to the traditional neglect of diatomic differential overlap models. The similarity between the symmetrically orthogonalized and the original basis functions (assumed orthono
Three-center nuclear attraction and four-center two-electron Coulomb integrals over Slater-type orbitals are required for ab initio and density functional theory (DFT) molecular structure calculations. They occur in many millions of terms, even for small molecules and require rapid and accurate eval