Molecular Orbital and Force-Field Calculations for Structure and Energy Predictions

  • Timothy Clark
Conference paper


This article aims to provide a short review of the methods available for the calculation of molecular structures and energies and other properties. The programs employed all use a guessed initial geometry as starting point for the calculation and then optimize the structure in order to find the minimum that can be found by moving down in energy from the starting point. This leads to the first problem with such methods, especially for very large molecules. There are at present very few programs that can investigate a series of possible structures in order to identify as many minima as possible and to be able to find the global (most stable) minimum within any degree of certainty. Even when this is possible (at present only for molecular mechanics calculations) the cost in computer time can be very large. For the other methods, the chemist must have enough imagination to be able to predict all the possibilities open to the molecule in order to find the global minimum.


Main Memory Rotation Barrier Full Geometry Optimization Molecular Mechanic Calculation Energy Prediction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


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  1. 1.
    J. S, Binkley, R. A. Whiteside, K. Raghavachari, R. Seeger, D. J. DeFrees, H. B. Schlegel, M. J. Frisch, J. A. Pople and L. R. Kahn, “Gaussian 82”, Carnegie-Mellon University, Pittsburgh, 1982.Google Scholar
  2. 2.
    VAMP (T.Clark, unpublished) is a vectorized semi-empirical program that retains the features and user-interface of AMPAC and MOPAC. It is currently available for Convex Computers.Google Scholar
  3. 3.
    “A Handbook of Computational Chemistry”, T. Clark, Wiley, New York, 1985.Google Scholar
  4. 4.
    “Molecular Mechanics”, U. Burkert and N. L. Allinger, ACS Monograph 177, American Chemical Society, Washington, D.C., 1982.Google Scholar
  5. 5.
    R. C. Bingham, M.J.S. Dewar and D. H. Lo, J.Am.Chem.Soc. 1975, 97, 1285, 1294, 1302, 1307, 1311.Google Scholar
  6. 6.
    M. J. S. Dewar and W. Thiel, J.Am.Chem.Soc.,B 1977, 99, 4899.CrossRefGoogle Scholar
  7. 7.
    M. J. S. Dewar, E. G. Zoebisch, E. F. Healy and J. J. P. Stewart, J.Am.Chem.Soc., 1985, 107, 3902.CrossRefGoogle Scholar
  8. 8.
    The Dewar Group, QCPE Program No. 455.Google Scholar
  9. 9.
    J. J. P. Stewart, QCPE Program No. 536.Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1988

Authors and Affiliations

  • Timothy Clark
    • 1
  1. 1.Institut für Organische Chemie der Friedrich-Alexander-Universität Erlangen-NürnbergHenkestrasse 42ErlangenFederal Republic of Germany

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