Gaussian Input/Output

Codename: gjf, gout

Contents

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

Gaussian input (export only)

Marvin provides a basic functionality to export into Gaussian input (gjf) format. 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.

Reference

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