GroupTheory`
GroupTheory`

GTMolToCluster

GTMolToCluster[database,index]

transforms a molecular data set characterized by index from database into a cluster of atoms.

Details and Options

  • A molecular data set is transformed into a cluster of atoms. This allows to apply other commands of GTPack to molecules.
  • The following options can be given:
  • GOMolPlot TruePlots the molecule
    GOVerbose TrueControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 13.1.

Examples

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Basic Examples  (1)

First load the package:

Get the data from the database.

The molecule is plotted.

Options  (2)

GOMolPlot  (1)

The structure of the molecule is provided in the cluster format used from other commands of GTPack.

The cluster can be plotted by means of GTPlotCluster.

GOVerbose  (1)

Additional information about the minimum and maximum distance is suppressed.