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THEORY AND COMPUTATION IN THE STUDY OF MOLECULAR STRUCTURE

  • H. M. QUINEY
  • S. WILSON
Conference paper
Part of the Progress in Theoretical Chemistry and Physics book series (PTCP, volume 15)

Abstract

In this paper, we advocate the use of literate programming techniques in molecular physics and quantum chemistry. With a suitable choice of publication medium, literate programming allows both a theory and corresponding computer code to be placed in the public domain and subject to the usual “open criticism and constructive use” which form an essential ingredient of the scientific method.

Keywords

Quantum Chemistry Open Criticism Computer Code Computational Science Molecular Physic 
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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Copyright information

© Springer 2006

Authors and Affiliations

  • H. M. QUINEY
    • 1
  • S. WILSON
    • 2
  1. 1.School of PhysicsThe University of MelbourneVictoriaAustralia
  2. 2.Rutherford Appleton LaboratoryOxfordshireEngland

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