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  • Core concepts: quantum chemistry

Core concepts: quantum chemistry#

  • Calculation types, and what they are for
    • Excited states
  • Calculation methods, and which to choose
  • Solvent methods, and which to choose
  • Basis sets, and which to choose
  • Charge and multiplicity
  • Computational resources (how long will my calculation take?)
  • Clusters, queues, and partitions
  • Computational engines, and which to choose
  • Calculation results, and what they mean
  • Graphical results, and what they mean
  • Rendering engines, and which to choose

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