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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 |
| Version | 3.4.4 |
| 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.
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 $new_job separated sub-jobs. ORCA Input Generator Pro exposes all of that as one scrollable dialog, with the generated text always visible in a live Input Preview pane at the bottom, so what you're about to save is never a guess.
Opening Export ▸ ORCA Input... shows a single window with these sections, top to bottom:
| Section | What it controls |
|---|---|
| Preset Management |
Save New... / Delete buttons plus a dropdown of saved presets — stores and restores the entire dialog state (route line, resources, blocks, everything). |
| Comment (#) | A free-text comment line written above everything else in the .inp. |
Resources (%pal, %maxcore) |
Number-of-processes and per-core memory (MB) fields, each with an Auto button that fills in a suggested value. |
Simple Input Line (!) |
The ORCA route line — directly editable, or built interactively via the Builder... button (see §3). |
| Molecular Specification | Charge and multiplicity fields. |
| Coordinate Format | Selects how the geometry block is written (e.g. plain xyz). |
| Advanced Blocks | A block-template dropdown + Insert button that appends an annotated %block ... end stub for one of 22 ORCA blocks: %output, %eprnmr, %scf, %geom, %elprop, %plots, %tddft, %cis, %rocis, %mrci, %casscf, %mdci, %neb, %md, %compound, %basis, %cpcm, %rel, %mp2, %dft, %frag, %freq, %loc, %esd. A sub-tab widget splits the raw block editor into Pre-Coord and Post-Coord tabs, since some blocks must appear before the coordinate block and others after. |
Second Job ($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.... 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.
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.
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.
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Method dropdown spanning GGA, hybrid, meta-GGA, meta-hybrid, and double-hybrid functionals; the
3ccomposite 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)throughdef2-QZVPP, plus the diffusedef2-*PDand minimally-augmentedma-def2-*variants), Dunning (cc-pVDZ–cc-pV5Zandaug-cc-pVDZ–aug-cc-pV5Z), Pople (6-31Gthrough6-311++G**), Jensen (pc-0–pc-3,aug-pc-1,aug-pc-2), and NMR-specificEPR-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,mfields.
An implicit-solvent model selector (CPCM or SMD) with a solvent-name dropdown, and a dispersion-correction dropdown (D2, D3BJ, D3Zero, D4, NL).
Number of excited-state roots, target root (IRoot), a triplet-states toggle, a TDA toggle, and VCD/ROA toggles (written into %freq).
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)".
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.
- Build or load a 3D geometry in MoleditPy.
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Export ▸ ORCA Input...to open the main dialog. - Set charge/multiplicity,
%pal/%maxcoreresources, and the coordinate format. - Click Builder...: pick a Job Type, a Method/Basis, and — if needed — a Solvation/Dispersion model, TD-DFT settings, or Advanced property toggles.
- 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.
- Close the builder and check the resulting route line in the Input Preview.
- Insert any extra
%blocksneeded via the Advanced Blocks dropdown, splitting Pre-Coord vs. Post-Coord as required. -
Save ORCA Input File...and hand the.inpto ORCA.
To revisit a previous job, use Open... to load an existing .inp — including one built entirely outside MoleditPy — back into the dialog for editing.
- Official Plugins — the full plugin catalogue
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Plugin: ORCA Result Analyzer — for analyzing the
.outfile this input produces - File Formats and Import/Export