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  The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters

Ganyushin, D., Gilka, N., Taylor, P. R., Marian, C. M., & Neese, F. (2010). The resolution of the identity approximation for calculations of spin-spin contribution to zero-field splitting parameters. The Journal of Chemical Physics, 132(14): 144111. doi:10.1063/1.3367718.

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Ganyushin, Dmitry1, Author
Gilka, Natalie2, Author
Taylor, Peter R.3, Author
Marian, Christel M.4, Author
Neese, Frank1, Author           
Affiliations:
1Lehrstuhl für Theoretische Chemie, Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115 Bonn, Germany, ou_persistent22              
2Department of Mathematical Sciences, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark, ou_persistent22              
3Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom, ou_persistent22              
4Department of Theoretical and Computational Chemistry, University of Düsseldorf, 40225 Düsseldorf, Germany, ou_persistent22              

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 Abstract: In this work, the resolution of the identity (RI) approximation is developed for the calculation of the electron-electron spin-spin coupling (SSC) interaction that is a central component of the zero-field splitting (ZFS) term in the effective spin Hamiltonian. The approximated integrals are then used in large-scale multireference configuration interaction treatments of the SSC interaction. The SSC contribution to the ZFS is treated using the Breit–Pauli spin-spin Hamiltonian in conjunction with first-order perturbation theory. Test calculations on a set of diatomic molecules reveal that the error of the RI approximation does not exceed 0.01 cm−1
even if standard auxiliary basis sets are used. This error of less than 1% is considered to be negligible compared to the presently achievable accuracy of the SSC calculations relative to experimental data. The present development allows the correlated ab initio calculation of ZFS parameters of larger systems such as linear polyenes and linear polyacenes. The basis set convergence of the calculated ZFS values was investigated, and the effect of electronic correlation on the calculated ZFS parameters is discussed.

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Language(s): eng - English
 Dates: 2010-01-222010-04-142010-04-14
 Publication Status: Issued
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1063/1.3367718
 Degree: -

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Title: The Journal of Chemical Physics
  Abbreviation : J. Chem. Phys.
Source Genre: Journal
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Publ. Info: Woodbury, N.Y. : American Institute of Physics
Pages: - Volume / Issue: 132 (14) Sequence Number: 144111 Start / End Page: - Identifier: ISSN: 0021-9606
CoNE: https://pure.mpg.de/cone/journals/resource/954922836226