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 role of configuration interaction in semi-empirical methods. (CI calculations of energy surfaces)
β Scribed by W. Jakubetz; H. Lischka; P. Rosmus; P. Schuster
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 382 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
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