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Plugin ORCA Input Generator Pro

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Hiromichi Yokoyama edited this page Aug 18, 2026 · 7 revisions

Plugin: ORCA Input Generator Pro

ORCA Input Generator Pro is the full-featured successor to the bundled "ORCA Input Generator" plugins — a single dialog that builds a complete ORCA .inp file (route line, resources, coordinates, blocks, constraints/scans, and even a second $new_job) with a live preview, and can round-trip an existing .inp back into the dialog for editing.
Repository moleditpy_orca_input_generator_pro
Author HiroYokoyama
Supported OS Windows, macOS, Linux, WSL
Supported Python >=3.9, <3.15
Menu location Export ▸ ORCA Input... (registered with add_export_action)
Extra dependencies PyQt6, RDKit, NumPy

See Official Plugins for the full catalogue and Using Plugins for how to install it.

1. Overview

ORCA's input format packs a route line, resource declarations, molecule spec, coordinate block, and any number of %block ... end sections into one file — plus, for multi-step jobs, one or more $new_job separated sub-jobs. ORCA Input Generator Pro exposes all of that as one scrollable dialog, with the generated text always visible in a live Input Preview pane at the bottom, so what you're about to save is never a guess.

2. The main dialog

Opening Export ▸ ORCA Input... shows a single window with these sections, top to bottom:

Section What it controls
Preset Management Save New... / Delete buttons plus a dropdown of saved presets — stores and restores the entire dialog state (route line, resources, blocks, everything).
Comment (#) A free-text comment line written above everything else in the .inp.
Resources (%pal, %maxcore) Number-of-processes and per-core memory (MB) fields, each with an Auto button that fills in a suggested value.
Simple Input Line (!) The ORCA route line — directly editable, or built interactively via the Builder... button (see §3).
Molecular Specification Charge and multiplicity fields.
Coordinate Format Selects how the geometry block is written (e.g. plain xyz). Choosing "XYZ File (xyzfile)" reveals a Use Job Manager relay tag checkbox that fills the filename with an editable tag ([prevfile:.xyz] by default) instead of a literal name — the Job Manager plugin resolves it to the real geometry from whichever job you pick when the input is submitted, and Save as Default remembers the tag text for new documents.
Advanced Blocks A block-template dropdown + Insert button that appends an annotated %block ... end stub for one of 22 ORCA blocks: %output, %eprnmr, %scf, %geom, %elprop, %plots, %tddft, %cis, %rocis, %mrci, %casscf, %mdci, %neb, %md, %compound, %basis, %cpcm, %rel, %mp2, %dft, %frag, %freq, %loc, %esd. A sub-tab widget splits the raw block editor into Pre-Coord and Post-Coord tabs, since some blocks must appear before the coordinate block and others after.
Second Job ($new_job) A full parallel mini-form — its own resources/%maxcore, its own Simple Input Line, its own Coordinates group, and its own optional % blocks — for ORCA's compound multi-job syntax.
Input Preview Read-only, live-updating view of the complete .inp text; a Reset/Refresh Preview button forces a rebuild if it ever falls out of sync.

The bottom bar has Close and Save ORCA Input File..., plus a Submit to Cluster... button that appears only when the Job Manager plugin is installed and hands the saved input to its submit wizard. There is also an Open... action that round-trips an existing .inp file: it re-populates every field, including reconstructing the Constraints/Scan table and re-selecting "Scan (Relaxed Surface)" as the job type if the file contains a scan block.

3. The Keyword Builder

Clicking Builder... on the Simple Input Line opens a tabbed sub-dialog that assembles the ! route line piece by piece, with a Keyword Preview strip at the bottom showing the line as it's built. Closing the builder writes the result back into the main dialog.

3.1 Job Type

A Job Task dropdown, with Single Point Energy (SP) as the default:

Job task ORCA keyword
Optimization + Freq Opt Freq
Optimization Only Opt
Optimize H Only OptH
Frequency Only Freq
Single Point Energy SP
NMR NMR
Scan (Relaxed Surface) Scan
Transition State Opt OptTS
Gradient Gradient
Hessian Hessian
GOAT (Global Search) GOAT
NEB NEB (Nudged Elastic Band)
MD MD (Molecular Dynamics)
IRC IRC (Intrinsic Reaction Coordinate)
EnGrad EnGrad (single point + gradient)
NumGrad NumGrad (numerical gradient)
NumHess NumHess (numerical Hessian only)
ESD(ABS) vibronic absorption
ESD(FLUOR) vibronic fluorescence

Depending on the choice, extra group boxes appear: Optimization Options (for the Opt family), Freq Options (for the Freq family), and an NEB Variant selector (NEB, NEB-CI, NEB-TS, FAST-NEB-TS, LOOSE-NEB-TS, TIGHT-NEB-TS, ZOOM-NEB, ZOOM-NEB-CI, ZOOM-NEB-TS, NEB-IDPP) for nudged-elastic-band jobs.

3.2 Method/Basis

  • Method dropdown spanning GGA, hybrid, meta-GGA, meta-hybrid, and double-hybrid functionals; the 3c composite methods; HF; MP2/RI-MP2; CCSD and CCSD(T) (including DLPNO variants); and multireference methods (CASSCF, NEVPT2, MRCI, MR-MP2).
  • Basis set dropdown (default def2-SVP, editable with autocomplete), grouped as: Karlsruhe (def2-SV(P) through def2-QZVPP, plus the diffuse def2-*PD and minimally-augmented ma-def2-* variants), Dunning (cc-pVDZ–cc-pV5Z and aug-cc-pVDZ–aug-cc-pV5Z), Pople (6-31G through 6-311++G**), Jensen (pc-0–pc-3, aug-pc-1, aug-pc-2), and NMR-specific EPR-II, EPR-III, IGLO-II, IGLO-III. Explicitly-correlated F12 methods get a separate CABS auxiliary-basis dropdown (e.g. cc-pVDZ-F12-CABS).
  • Auxiliary basis selector (Def2/J, Def2/JK, F12-CABS), a relativistic method selector (ZORA, IORA, DKH2, X2C, via %rel), and a PNO-control dropdown (LoosePNO / NormalPNO / TightPNO) for DLPNO methods.
  • SCF Convergence group: SCF threshold (SloppySCF → ExtremeSCF), damping (SlowConv / VerySlowConv), initial-guess selector (Default / PModel / Hueckel / HCore / PAtom / MOREAD), RI/RIJCOSX/COSX toggles, and broken-symmetry UKS %scf BrokenSym n,m fields.

3.3 Solvation/Dispersion

An implicit-solvent model selector (CPCM or SMD) with a solvent-name dropdown, and a dispersion-correction dropdown (D2, D3BJ, D3Zero, D4, NL).

3.4 TD-DFT

Number of excited-state roots, target root (IRoot), a triplet-states toggle, a TDA toggle, and VCD/ROA toggles (written into %freq).

3.5 Constraints/Scan

A table (columns: Type, Indices, Value, Scan?, Start, End, Steps) built by clicking atoms directly in the MoleditPy 3D viewer — 1 atom for a position constraint, 2 for a distance, 3 for an angle, 4 for a dihedral, with the picked atoms highlighted and labeled live in the scene. Click Add Constraint to insert the current selection as a row. Checking a row's Scan? box and filling in Start/End/Steps turns that constraint into a relaxed-surface scan coordinate — doing so also generates the %geom Scan ... end block and automatically switches Job Type to "Scan (Relaxed Surface)".

3.6 Advanced

Property and print toggles: NBO, NPA, ChElPG, Hirshfeld/CM5, UCO, UNO, SOMO, FOD, OptRot, Polarizability, Hyperpolarizability, EPR, ZFS, RI-SOMF(1X) spin–orbit coupling, NoRI, FrozenCore/NoFrozenCore, LargePrint/MiniPrint/PrintBasis, and KeepDens/KeepInts.

4. Typical workflow

  1. Build or load a 3D geometry in MoleditPy.
  2. Export ▸ ORCA Input... to open the main dialog.
  3. Set charge/multiplicity, %pal/%maxcore resources, and the coordinate format.
  4. Click Builder...: pick a Job Type, a Method/Basis, and — if needed — a Solvation/Dispersion model, TD-DFT settings, or Advanced property toggles.
  5. Optionally switch to the Constraints/Scan tab, click atoms in the 3D viewer, Add Constraint, then check Scan? and fill in Start/End/Steps for a relaxed scan.
  6. Close the builder and check the resulting route line in the Input Preview.
  7. Insert any extra %blocks needed via the Advanced Blocks dropdown, splitting Pre-Coord vs. Post-Coord as required.
  8. Save ORCA Input File... and hand the .inp to ORCA — or Submit to Cluster... to send it to a remote queue through Job Manager.

To revisit a previous job, use Open... to load an existing .inp — including one built entirely outside MoleditPy — back into the dialog for editing.

5. See also

This page documents ORCA Input Generator Pro v3.7.0, and was last updated on 2026-08-19. See REGISTRY/plugins.json for the current version.

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