GROUP THEORY SYMBOL

GTMolGetMolecule

GTMolGetMolecule[database,information]
gives information of a molecule characterized from a molecular database.

DetailsDetails

  • The database provides data of molecules that can be used to analyze mainly the vibrational properties of molecules. Molecular databases must have a name like "database.parm".
  • GTMolGetMolecule retrieves a special dataset from the database. Information can be the index of the dataset listed by GTMolDatabaseInfo or the name of the molecule.
  • The following options can be given:
  • GOVerboseFalseControls the output of additional information
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 13.1.1.

ExamplesExamplesopen allclose all

Basic Examples  (1)Basic Examples  (1)

First load the package:

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Set the directory to read a database.

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Check the content of the database.

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Extract the dataset.

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There are multiple datasets for Ammonia in the database, i.e. the number has to be taken as index.

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Options  (1)Options  (1)

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