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Triple excitation effects in coupled-cluster calculations of indirect spin–spin coupling constants

✍ Scribed by Auer, Alexander A.; Gauss, Jürgen


Book ID
115505577
Publisher
American Institute of Physics
Year
2001
Tongue
English
Weight
269 KB
Volume
115
Category
Article
ISSN
0021-9606

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The Calculation of Indirect Nuclear Spin
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## Abstract We present calculations of indirect nuclear spin–spin coupling constants in large molecular systems, performed using density functional theory. Such calculations, which have become possible because of the use of linear‐scaling techniques in the evaluation of the Coulomb and exchange‐cor