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.