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Large configuration interaction calculations of nuclear spin-spin coupling constants: II. Some polyatomic molecules

โœ Scribed by J. Kowalewski; B. Roos; P. Siegbahn; R. Vestin


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
835 KB
Volume
9
Category
Article
ISSN
0301-0104

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The Calculation of Indirect Nuclear Spin
โœ Mark A. Watson; Paweล‚ Saล‚ek; Peter Macak; Michaล‚ Jaszuล„ski; Trygve Helgaker ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 372 KB ๐Ÿ‘ 1 views

## Abstract We present calculations of indirect nuclear spinโ€“spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linearโ€scaling techniques in the evaluation of the Coulomb and exchangeโ€cor