Chapter 30. Ab Initio Post-Hartree–Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches

  1. Prof. Dr. Martin Kaupp2,
  2. Dr. Michael Bühl Priv. Doz.3 and
  3. Dr. Vladimir G. Malkin DrSc.4
  1. Bernd Engels

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch30

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

Engels, B. (2004) Ab Initio Post-Hartree–Fock Calculations of Hyperfine Coupling Tensors and Their Comparison with DFT Approaches, in Calculation of NMR and EPR Parameters: Theory and Applications (eds M. Kaupp, M. Bühl and V. G. Malkin), Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim, FRG. doi: 10.1002/3527601678.ch30

Editor Information

  1. 2

    Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany

  2. 3

    Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany

  3. 4

    Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic

Author Information

  1. Institute of Organic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany

Publication History

  1. Published Online: 9 JUN 2004
  2. Published Print: 25 MAY 2004

ISBN Information

Print ISBN: 9783527307791

Online ISBN: 9783527601677

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Keywords:

  • post-Hartree–Fock calculations;
  • hyperfine coupling tensors;
  • DFT approaches

Summary

This chapter contains sections titled:

  • Introduction

  • Problems Appearing in MR-CI Computations of Aiso

  • Error Cancellations in Computations of Aiso with DFT

  • Concluding Remarks