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
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.