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Extension to crystals

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

Abstract

Optimisation also on crystal structures is desirable, despite the considerably increased complexity of the programs, because crystal packing is determined exclusively by non-bonded interactions; conversely, therefore, crystal packing is eminently suitable for optimisation of non-bonded energy function parameters.

Keywords

Asymmetric Unit Lattice Energy Potential Energy Function Convergence Acceleration Attractive Term 
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
  • Lars-Olof Pietilä

There are no affiliations available

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