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Plugin Gaussian Input Generator Pro

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Hiromichi Yokoyama edited this page Aug 18, 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
Author HiroYokoyama
Supported OS Windows, macOS, Linux, WSL
Supported Python >=3.9, <3.15
Menu location Export ▸ Gaussian Input...
Extra dependencies PyQt6, RDKit (both already provided by the host app)

See Official Plugins for the full catalogue.

1. Overview

The main dialog is titled "Gaussian Input Generator Pro v1.4.0" 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. A Use Job Manager relay tag checkbox fills %oldchk with an editable tag ([prevfile:.chk] by default) instead of a literal filename — the Job Manager plugin resolves it to the real checkpoint from whichever job you pick when the input is submitted, and Save as Default remembers the tag text for new documents.
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). A third button, Submit to Cluster..., appears only when the Job Manager plugin is installed; it saves the input if needed and hands the file to Job Manager's submit wizard.

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, B3PW91, PBE1PBE (PBE0), PBEPBE, BLYP, BP86, CAM-B3LYP, ωB97XD, ωB97X, ωB97, M062X, M06, M06L, M06HF, APFD, B97D3, TPSSTPSS, MN15, MN15L, BHandHLYP, HSEH1PBE, LC-ωPBE, O3LYP, X3LYP
  • Double Hybrid: B2PLYP, mPW2PLYP, B2PLYPD3
  • Wavefunction: MP2, MP3, MP4, MP4(SDQ), MP4(SDTQ), 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, or Submit to Cluster... to save and hand it straight to Job Manager.

5. See also

This page documents Gaussian Input Generator Pro v1.4.1, and was last updated on 2026-08-19. See REGISTRY/plugins.json for the current version.

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