GroupTheory`
GroupTheory`

GTMolGetMolecule

GTMolGetMolecule[database,information]

gives information for a molecule contained in a molecular database.

Details and Options

  • 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:
  • GOVerbose FalseControls 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.

Examples

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Basic Examples  (1)

First load the package:

Set the directory to read a database.

Check the content of the database.

Extract the dataset.

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

Options  (1)

GOVerbose  (1)

A pretty print of the information in the dataset is provided.