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A method to fast determine the coupling coefficients in CI calculation

✍ Scribed by Zhengting Gan; Kehe Su; Yubin Wang; Zhenyi Wen

Book ID
105641245
Publisher
SP Science China Press
Year
1999
Tongue
English
Weight
614 KB
Volume
42
Category
Article
ISSN
1674-7291

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πŸ“œ SIMILAR VOLUMES

Calculation of the one-electron coupling
Calculation of the one-electron coupling coefficients in the configuration interaction method
✍ WΕ‚odzisΕ‚aw Duch πŸ“‚ Article πŸ“… 1986 πŸ› Elsevier Science 🌐 English βš– 447 KB

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