Gaussian Input Generator Neo

A MoleditPy plugin for generating Gaussian quantum chemistry input files (.gjf / .com) with a full GUI, real-time preview, route builder, and preset management.

Version: 2026.04.13 Author: HiroYokoyama Category: Export

Features

Route Builder

Interactive tabbed dialog for constructing the Gaussian route (#P ...) line:

Tab	Options
Method / Basis	Output level (`#P` / `#` / `#T`), method type (DFT / HF), method name, basis set
Job Type	Opt+Freq, Opt, Freq, SP, Scan, IRC, Stable, Volume; convergence and frequency options
Solvation / Dispersion	PCM, CPCM, SMD, IEFPCM; 12 common solvents; GD3BJ dispersion correction
Properties	Population analysis (NBO, Hirshfeld, MK, Reg), TD-DFT, integration grid, symmetry, WFN output

Methods & Basis Sets

DFT: WB97XD, B3LYP, M062X, PBE0, and more
HF / Semi-empirical / MP2 supported via manual route editing
Basis sets: 6-31G(d), cc-pVTZ, def2-TZVP, Gen/GenECP (custom)

Link 0 Resources

%mem — memory with unit selector (GB / MB / MW)
%nprocshared — CPU cores (1–128)
%chk — checkpoint file name (auto-generated or custom)

Charge / Multiplicity

Spin boxes with live validation and visual feedback
Auto-initialised from the loaded molecule

Templates (post-coordinate input)

Insert boilerplate for common additional-input sections:

Template	Use case
ModRedundant	Scan / freeze coordinates
Gen / GenECP	Custom basis sets and ECPs
ECP	Effective core potentials
NBO (`$NBO`)	NBO analysis keywords
Link1	Multi-step jobs
Connectivity	`Geom=Connect` adjacency list

Preset Management

Save, load, and delete named presets for frequently used method/basis/job combinations.

Real-time Preview

Editable preview pane — shows the full input file as you change settings. Manual edits are preserved until the next auto-refresh.

Ghost Atom Support (`Bq` / `H:`)

Atoms carrying the custom_symbol property (set by NICS Placer or XYZ Editor) are rendered with that label in the coordinate block — no extra configuration needed:

Bq     0.000000     0.000000     1.000000
H:     0.000000     0.000000    -1.000000

Workflow

Load a molecule with 3D coordinates in MoleditPy.
Open Export → Gaussian Input…
Configure Link 0 resources, route keywords, charge/multiplicity, and title.
Optionally open the Route Builder for guided keyword selection.
Add any post-coordinate input via the template selector.
Click Save to write the .gjf file.

Integration with NICS Placer

The NICS Placer plugin places dummy atoms with custom_symbol = "Bq" or "H:". This plugin reads those labels directly, so NICS input files are generated automatically without any manual editing.

Requirements

MoleditPy ≥ v3 (V3 plugin API)
PyQt6
RDKit