Molecules

Parameter sets and libraries for molecules

GTMolChemicalData — gives data of a molecule from the Mathematica database.

GTMolDatabaseInfo — lists molecule information from a database.

GTMolDatabaseUpdate — reads, updates and stores molecule information to a database.

GTMolGetMolecule — provides detailed molecule information from a database.

GTMolToCluster — transforms a molecule into a cluster of atoms.

Representation theory for molecules

GTMolPermutationRep — gives the permutation representation for a molecule.