AB Initio Computation of Molecular Structures Through Configuration Interaction

  • P. S. Bagus
  • B. Liu
  • A. D. McLean
  • M. Yoshimine
Part of the The IBM Research Symposia Series book series (IRSS)


From its very beginning with the calculation on the hydrogen molecule by Heitler and London,1 quantum chemistry has been faced with severe computational difficulties in the application of its theories and models. This is particularly true because it is concerned with interactions of atoms and molecules which by their very nature cannot be described concisely in a single coordinate system. Yet, these computational hurdles must be overcome if the subject is to advance to the level of providing tools for quantitative prediction, as well as evaluating approximations used in less rigorous applications in the vast range of chemical systems for which the quantum mechanical equations of motion must be severely approximated.


Occupation Number Slater Determinant Natural Orbital Configuration Interaction Calculation External Orbital 
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Copyright information

© Plenum Press, New York 1973

Authors and Affiliations

  • P. S. Bagus
    • 1
  • B. Liu
    • 1
  • A. D. McLean
    • 1
  • M. Yoshimine
    • 1
  1. 1.IBM Research LaboratorySan JoseUSA

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