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  Calculation of Electronic g-Tensors using Coupled Cluster Theory

Gauss, J., Kállay, M., & Neese, F. (2009). Calculation of Electronic g-Tensors using Coupled Cluster Theory. The Journal of Physical Chemistry A, 113(43), 11541-11549. doi:10.1021/jp9028535.

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 Creators:
Gauss, Jürgen1, Author
Kállay, Mihály2, Author
Neese, Frank3, Author           
Affiliations:
1Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany, ou_persistent22              
2Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, P.O. Box 91, H-1521 Budapest, Hungary, ou_persistent22              
3Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              

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 Abstract: A scheme for the calculation of the electronic g-tensor at the coupled cluster (CC) level is presented. The reported implementation employs an effective one-electron spin−orbit operator, allows the inclusion of arbitrary excitations in the cluster operator, and offers various options concerning the treatment of orbital relaxation and choice of reference determinants. In addition, the use of gauge-including atomic orbitals (GIAOs) is possible to overcome the gauge origin problem. Benchmark calculations for the NH (3Σ) radical reveal the importance of electron correlation effects for the accurate prediction of the g-shift as well as the slow basis set convergence of such calculations, which is only marginally improved by using GIAOs. CC singles and doubles results for the g-tensor are furthermore used to validate various functionals often used in density functional theory calculations. At least for radicals containing only light elements, the B3LYP hybrid functional appears to be the best among the four functionals tested in the present work.

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Language(s): eng - English
 Dates: 2009-03-302009-07-062009-10-29
 Publication Status: Issued
 Pages: 9
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/jp9028535
 Degree: -

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Title: The Journal of Physical Chemistry A
  Abbreviation : J. Phys. Chem. A
Source Genre: Journal
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Publ. Info: Columbus, OH : American Chemical Society
Pages: - Volume / Issue: 113 (43) Sequence Number: - Start / End Page: 11541 - 11549 Identifier: ISSN: 1089-5639
CoNE: https://pure.mpg.de/cone/journals/resource/954926947766_4