gaussian_executor

Invoke the run_gaussian_executor.py script with an input .gjf file path and output paths for the log, chk, and zip files. The script locates the g16 executable via the g16root environment variable or default install paths, runs the calculation, and packages the results.

A Gaussian run produces a .log file with energies and frequencies and a .chk checkpoint file with the wavefunction. This executor also runs formchk to generate a .fchk file, writes a parsed summary.json, and bundles everything into a zip archive.

Yes, the script detects the operating system and adapts accordingly. On Windows it searches for g16.exe under g16root or common install directories; on Linux it sources environment variables from the shell and invokes g16 from GAUSS_EXEDIR.

This error occurs when Gaussian terminates abnormally or writes the checkpoint file to an unexpected location. The script searches the input directory, GAUSS_SCRDIR, working directory, and output directory, and reports all searched paths in the error message.

The parser extracts SCF energies with method names, dipole moments, Mulliken atomic charges, vibrational frequencies with IR intensities, and thermochemistry corrections including zero-point energy and Gibbs free energy. It also detects imaginary frequencies and normal termination status.