Chapter 22. Fixing Self-Consistent Field Convergence Problems

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch22

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) Fixing Self-Consistent Field Convergence Problems, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch22

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

SEARCH

CHAPTER TOOLS

Get PDF (60K)

Keywords:

  • chaos theory;
  • DIIS;
  • initial guess;
  • level shifting;
  • convergence criteria;
  • SCF;
  • DFT;
  • integration grid;
  • geometry;
  • basis set;
  • forced convergence

Summary

Chapter twenty-two is a discussion of techniques for fixing self-consistent field convergence problems. A checklist of steps to try is given.

Get PDF (60K)