Potential energy functions: Optimisations

  • Kjeld Rasmussen
Part of the Lecture Notes in Chemistry book series (LNC, volume 37)


Some of our first optimisations are reported here rather than in the periodical literature. They supplement and improve our earlier work In which parameter fitting was done by trial and error. A more important aspect is that I try to pass on some of the know-how we have gained, in order to assist future users of the system.


Potential Energy Function Enthalpy Difference Associate Parameter Tetrahedral Angle Periodical Literature 
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-Verlag Berlin Heidelberg 1985

Authors and Affiliations

  • Kjeld Rasmussen
    • 1
  1. 1.Chemistry DepartmentTechnical University of DenmarkLyngbyDenmark

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