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Coupling constants in the direct configuration interaction method

✍ Scribed by Włodzisław Duch; Jacek Karwowski

Book ID
104814634
Publisher
Springer
Year
1979
Tongue
English
Weight
647 KB
Volume
51
Category
Article
ISSN
1432-2234

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Calculation of hyperfine coupling consta
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First and second order double perturbation theory using the Epstein-Nesbet partition was used to calculate hyperfine coupling constants for H 2NO. The results are compared with configuration interaction calculations with all single, double and some triple excitations.

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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