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Plugin ORCA Input Generator Pro

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Hiromichi Yokoyama edited this page Aug 5, 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
  • Current version: 3.4.4
  • Requirements: PyQt6, RDKit, NumPy. Works on Windows, macOS, Linux, and WSL, Python >=3.9, <3.15.
  • Menu location: Export ▸ ORCA Input... (registered with add_export_action, so it lives in the Export menu, not Plugins).

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).
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.

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 dropdown covering SP (default), Opt, Freq, Opt Freq, EnGrad, NumGrad, NumHess, OptTS, IRC, NMR, ESD(ABS), ESD(FLUOR), Gradient, Hessian, and Scan (Relaxed Surface). 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 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: def2-SV(P) through def2-QZVPP, cc-pVxZ / aug-cc-pVxZ families, explicitly-correlated F12 basis sets with their CABS auxiliary basis, and Pople-style sets.
  • 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.

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

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