Gaussian input-output format

    Gaussian output (import only)

    Marvin provides a basic functionality for importing the text output (lige) files produced by

    Gaussian. Marvin imports the molecular structure stored in Gaussian output files including

    the following data:

    Description         Imported into property:
    Title               "Gaussian_titleline"
                        The title line is checked for the existance of a
                        SMILES representation of the structure
    Command line(s)     "Gaussian_commandline"
    Energy              "Energy" and "Energy_unit" to "Hartree"
                        As Gaussian may report the system's total energy,
                        in case of special jobs the stored value should be
                        validated before further use

    Codename : gjf, gjfz, gout

    Gaussian input (export only)

    Marvin provides a basic functionality to export into Gaussian input (gjf) and Gaussian Z-matrix input (gjfz) formats. The general description of the format is too complicated, therefore the import functionality is not available yet.

    "Gaussian_titleline" and "Gaussian_commandline" properties can overwrite the defaults. The total charge of the molecule is determined by the charged atoms in the molecule.