Chapter 8. Predicting Molecular Geometry

  1. David C. Young

Published Online: 25 APR 2002

DOI: 10.1002/0471220655.ch8

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) Predicting Molecular Geometry, in Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems, John Wiley & Sons, Inc., New York, USA. doi: 10.1002/0471220655.ch8

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:

  • SMILES;
  • SSMILES;
  • Z-matrix;
  • Cartesian coordinates;
  • GDIIS;
  • EF;
  • Newton-Rhapson;
  • Fletcher-Powell;
  • quasi-Newton;
  • simplex;
  • steepest descent;
  • FP;
  • Davidson-Fletcher-Powell;
  • DFP;
  • eigenvector following;
  • Berny

Summary

Chapter eight discusses a number of issues pertaining to molecular geometry. These issues include representation in program inputs, and choice of coordinate space for optimization calculations. The relative merits of various geometry optimization algorithms are discussed.

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