Recently a new direct CI method was proposed by Siegbahn. In his approach a large list of formulas containing one-electron coupling coefficients is made, creating storage problems and high I/O rates. A method to calculate these coefficients is described and tests performed showing that on the CRAY-1
On the angular correlation of electrons in configuration interaction wavefunctions
β Scribed by Nimrod Moiseyev; Phillip R. Certain
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 258 KB
- Volume
- 55
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The pair-correlated configuration interaction (PCCI) method has been developed in this work to be an alternative to the traditional CI method for solving the correlation problem in closed-shell, ground-state molecules. The PCCI expansion is well defined on the localized molecular orbital description
We introduce a procedure for the CI description of energy surfaces based on an extension of the concept of a partiaUy tilled Cl matrix (called nearly empty matrix (NEM)) and the unique selected configuration list (USCL). An NEM-USCL compared to a full matrh calculatzon (ratio of calculated CI matrix