Convergence studies in configuration interaction calculations
β Scribed by A. Pipano; I. Shavitt
- Publisher
- John Wiley and Sons
- Year
- 1968
- Tongue
- English
- Weight
- 545 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
## Abstract A method is proposed for the calculation of matrix elements among various states of atoms. A set of tensor operators is the only entity in the formalism, and all formulas involve merely the vacuum expectation values of these tensor operators and the recoupling transformation coefficient
The comrnon way of approximatΓ―ng multiple substitntion effects by the nrdinked cluster contrΓ―Γ―uti~n based on the linked cluster theorem is investigated. Fotmally the analysis is done in a confΓ―Γ―ation interaction Jauguage without reference to dΓ―agrams. UsΓ―ng the hnked cluster theorem a series expansi
The extreme sparsity of the solution of the full configuration interaction (full CI) secular equations is exploited in a new algorithm. For very large problems, the high speed memory, disk storage, and CPU requirements are reduced considerably, compared to previous techniques. This allows the possib