Chapter 27. Spin Contamination

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch27

Book Title

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems

Additional Information

How to Cite

Young, D. C. (2002) Spin Contamination, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch27

Author Information

  1. Cytoclonal Pharmaceutics Inc.

Publication History

  1. Published Online: 25 APR 2002
  2. Published Print: 21 FEB 2001

ISBN Information

Print ISBN: 9780471333685

Online ISBN: 9780471220657

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CHAPTER TOOLS

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Keywords:

  • restricted open-shell;
  • ROHF;
  • spin projection;
  • half-electron approximation;
  • UHF;
  • spin eigenfunctions;
  • UMP2;
  • UMP3;
  • UMP4;
  • LMP2;
  • SUHF;
  • PUHF;
  • PMP2

Summary

Chapter 27 examines spin contamination and ways of avoiding it.

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