Chapter 6. Chemical Shifts with Hartree–Fock and Density Functional Methods

  1. Prof. Dr. Martin Kaupp2,
  2. Dr. Michael Bühl Priv. Doz.3 and
  3. Dr. Vladimir G. Malkin DrSc.4
  1. Christoph van Wüllen

Published Online: 9 JUN 2004

DOI: 10.1002/3527601678.ch6

Calculation of NMR and EPR Parameters: Theory and Applications

Calculation of NMR and EPR Parameters: Theory and Applications

How to Cite

van Wüllen, C. (2004) Chemical Shifts with Hartree–Fock and Density Functional Methods, 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.ch6

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. Technical University Berlin, Sekr. C3, Straße des 17. Juni 135, 10623 Berlin, Germany

Publication History

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

ISBN Information

Print ISBN: 9783527307791

Online ISBN: 9783527601677

SEARCH

Keywords:

  • chemical shifts;
  • Hartree–Fock;
  • density functional methods;
  • gauge origin problem;
  • distributed gauge origins;
  • IGLO and GIAO approaches

Summary

This chapter contains sections titled:

  • Introduction

  • Linear Response and the Gauge Origin Problem

  • Determination of the First-Order Orbitals

  • Distributed Gauge Origins, IGLO and GIAO Approaches

  • Distributed Gauge Origins in Real Space, a “Continuous Set of Gauge Transformations”

  • Beyond Pure Density Functional Theory

  • Conclusions