Chapter 6. Chemical Shifts with Hartree–Fock and Density Functional Methods
- Prof. Dr. Martin Kaupp2,
- Dr. Michael Bühl Priv. Doz.3,
- Dr. Vladimir G. Malkin DrSc.4
Published Online: 9 JUN 2004
DOI: 10.1002/3527601678.ch6
Copyright © 2004 Wiley-VCH Verlag GmbH & Co. KGaA
Book Title
Calculation of NMR and EPR Parameters: Theory and Applications
Additional Information
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
- 2
Institute of Inorganic Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany
- 3
Max-Planck-Institute for Coal Research, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany
- 4
Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dubravska cesta 9, SK-84536 Bratislava, Slovak Republic
Publication History
- Published Online: 9 JUN 2004
- Published Print: 25 MAY 2004
ISBN Information
Print ISBN: 9783527307791
Online ISBN: 9783527601677
- Summary
- Chapter
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