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Plugin Gaussian Input Generator Pro

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Hiromichi Yokoyama edited this page Aug 5, 2026 · 7 revisions

Plugin: Gaussian Input Generator Pro

Gaussian Input Generator Pro builds Gaussian 16 .gjf/.com input files in a single dialog — Link 0 commands, route section, coordinates, tail input, and an optional chained --Link1-- job — with a live, directly-editable preview and full round-trip parsing of an existing route line back into the dialog's controls.

  • Repository: moleditpy_gaussian_input_generator_pro
  • Current version: 1.1.2
  • Requirements: PyQt6, RDKit (both provided by the host app); no OS restriction, runs on Windows/macOS/Linux/WSL, Python >=3.9, <3.15.
  • Menu location: Export ▸ Gaussian Input...

See Official Plugins for the full catalogue.

1. Overview

The main dialog is titled "Gaussian Input Generator Pro v1.1.2" and is organized top-to-bottom as one continuous form, with the actual # route line assembled interactively through a separate Route Builder sub-dialog.

2. The main dialog

Section What it controls
Preset Management Preset dropdown, Save New..., Delete — stores the full dialog state.
Title Free-text title/comment line.
Link 0 Commands %nprocshared (with an Auto button), %mem value+unit (with Auto), %chk (auto-named from the save filename), and an optional %oldchk.
Route Section (#) Directly editable route text, or built via the Builder... button (§3).
Molecular Specification Charge and Multiplicity.
Coordinate Format Cartesian (XYZ), Gaussian Z-matrix, or Z-matrix with a Variables: section.
Tail / Additional Input Free-text area for anything after the coordinate block, plus an Insert template picker: ModRedundant Freeze/Scan, Basis Set (Gen), ECP (GenECP), NBO Analysis ($NBO), a Link1 stub, or Connectivity.
Additional Job (--Link1--) "Enable additional Link1 job" checkbox. When checked, a second Route Section and a second Tail group appear, with a choice of geometry source for the second job — read from the checkpoint (Geom=Check Guess=Read) or copy the current geometry — and %chk/%oldchk wiring handled automatically.
Input Preview Live, directly-editable preview of the full .gjf; a Reset/Refresh Preview button and a global Auto Suffix checkbox.

Bottom bar: Close and Save Gaussian Input File... (which rewrites %chk= to match the chosen filename).

3. The Route Builder

Clicking Builder... opens "Gaussian Route Builder", a tabbed dialog with a live Route Preview strip at the bottom. Reopening the builder on an existing route re-parses it back into every tab's controls.

3.1 Job Type

SP, Opt, Freq, Opt+Freq, TS, Scan, IRC, Stability — each with its own option group when selected (Optimization Options, Freq Options, IRC Options including CalcFC and MaxPoints).

3.2 Method/Basis

  • DFT: B3LYP, PBE1PBE (PBE0), PBEPBE, BLYP, BP86, CAM-B3LYP, ωB97XD, ωB97X, M062X, M06, M06L, APFD, B97D3, TPSSTPSS, MN15, MN15L, BHandHLYP, HSEH1PBE, LC-ωPBE, O3LYP, X3LYP
  • Double Hybrid: B2PLYP, mPW2PLYP, B2PLYPD3
  • Wavefunction: MP2/3/4, CCSD, CCSD(T), QCISD, QCISD(T), CISD, CID
  • HF: HF, ROHF, UHF
  • Semi-empirical: AM1, PM3, PM6, PM7, ZINDO
  • Basis sets: Pople 6-31G(d) family, Dunning cc-pVxZ/aug-cc-pVxZ, Karlsruhe def2 family, and ECP/Gen options (LanL2DZ, LanL2MB, SDD, SDDAll, Gen, GenECP)

3.3 Solvation/Dispersion

SCRF models (PCM, CPCM, SMD, IEFPCM, Dipole) with the full Gaussian solvent-name list, plus dispersion corrections (GD2, GD3, GD3BJ, PFD).

3.4 TD-DFT

Its own tab (split out from Properties in a past release): number of states, Singlets/Triplets/50-50, and Root.

3.5 Properties

Population analysis (Pop=NBO/NBORead/Hirshfeld/MK/CHelpG/Reg/Full), Density=Current, Symmetry (Loose/NoSymm), integral grid (FineGrid/UltraFine/SuperFine), NMR=GIAO, Polar, Output=WFN/WFX, SCF=(XQC,Tight), Guess=Mix/Read.

3.6 Constraints/Scan

A table of ModRedundant freeze/scan rows built by clicking 2, 3, or 4 atoms in the MoleditPy 3D viewer (distance/angle/dihedral respectively). Each row has a Scan checkbox with steps/step-size fields. Editing or removing rows keeps the Tail's ModRedundant lines in sync automatically, and Opt=ModRedundant is added to the route whenever a constraint or scan row exists.

4. Typical workflow

  1. Load a molecule, then Export ▸ Gaussian Input....
  2. Set Link 0 resources (or Auto), then Builder... to configure Job Type, Method/Basis, Solvation/Dispersion, TD-DFT, Properties, and any Constraints/Scan.
  3. Optionally enable Additional Job (Link1) for a chained calculation (e.g. Opt on job 1, then Freq reading the checkpoint on job 2).
  4. Review the Input Preview (it's directly editable if you need a last-minute tweak).
  5. Save Gaussian Input File... — the %chk name is rewritten to match.

5. See also

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