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Calculation of the one-electron coupling coefficients in the configuration interaction method

✍ Scribed by Włodzisław Duch

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
447 KB
Volume
124
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 they may be generated in core with a speed of a few hundred thousand per second, i.e. a speed comparable to the reading of the formula list. The structure of the full CI matrix is briefly

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