Many-Electron, multicenter integrals in superposition of correlated configurations method. I. one- and two-electron integrals
✍ Scribed by Aleksandra Preiskorn; Bronislaw Żurawski
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 495 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0020-7608
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## 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
A method for the calculation of one-electron two-center integrals is described. Using an ellipsoidal coordinate system, both the overlap, kinetic energy, and nuclear attraction integrals are expressed in terms of the so-called sigma function w introduced by Baba-Ahmed et al. A. Baba-Ahmed and J. Gay
Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un