ai4Gauss v1.0 - English Edition

ai4Gauss v1.0 — English Edition. First public release of the English build: describe the job in
plain English, get back a ready-to-run Gaussian input file (.gjf).

Download

File	What it is
ai4Gauss_en.exe	Windows 64-bit, single file, no Python required. Just run it.
ai4Gauss_en_v1.0_win64.zip	The same exe bundled with the Quick Start, the full User Guide and the licence — convenient for handing to someone else.

What it does

• Route line — describe your system in plain English; the program returns the Gaussian route
  section (# ...) together with the reasoning behind the chosen level of theory.
• Trailing section — for output=wfn / output=wfx it appends the required file name on its own
  line; for gen / genecp it builds the basis-set and pseudopotential block.
• Consistency check — cross-checks the route line against the trailing section and fills obvious
  gaps. Where it cannot be sure (e.g. an empty gen block) it warns instead of guessing silently.
• Coordinate extraction — pulls charge, multiplicity and Cartesian coordinates out of an existing
  .gjf, reformatted to the standard Gaussian 8-decimal layout.
• Never overwrites — generated files carry a date suffix, e.g. input1_20260920.gjf.
• Server parameters — %nproc / %mem are configurable in the Settings dialog, which also has
  Load / Save As so you can keep several provider profiles.

Requirements

• Windows 10 / 11, 64-bit.
• Your own OpenAI-compatible API key. No key is bundled with this release. Open
  ⚙ Settings and fill in the API Key, Base URL (must end in /v1, e.g.
  https://api.deepseek.com/v1) and model name (e.g. deepseek-v4-flash). Until you do, the status
  line stays red and the program offers to open Settings for you.
  Only Generate Keywords with AI needs a key — coordinate parsing and file generation work fully
  offline.

Notes

• Built with PyInstaller in one-file mode. Windows SmartScreen may warn on first launch because the
  binary is unsigned — choose More info → Run anyway.
• The interface has only been tested on Windows.
• Batch generation over a whole working directory, and the externally editable AI prompt, exist in
  the Chinese build only and are not yet ported to this edition.

Verify your download

16dd9114c588cd2a8c968635e48d64dac88af0b816b00c22b3e8391f1c9ca155  ai4Gauss_en.exe
df5b3d6dba270d6091d688abfa1f53e0e16032bf5b15797de53606516775162c  ai4Gauss_en_v1.0_win64.zip

On Windows: certutil -hashfile ai4Gauss_en.exe SHA256