QCBlender.
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QUANTUM CHEMISTRY, IN BLENDER

Give quantum chemistry
a spatial view.

Bring existing wavefunctions and analysis results into Blender. Explore orbitals, density and electrostatic potential, shape the view with native Geometry Nodes, and keep the science with the image.

Make your first orbital imageView source

Tutorial available in Chinese.

ψ(r)FCHK → FIELD → BLENDER
QC / 01MOLECULAR ORBITAL
O2 alpha molecular orbital 9, rendered in QCBlender. Red and blue isosurfaces show the two phases of a real-valued orbital.
P01 · Molecular orbitalTwo colors represent opposite orbital phases.
In development0.1.0 Alpha
Validated environmentWindows x64 · Blender 5.1.1
Extension availabilityAlpha Preview available

From results to spatial intuition

See the shape. Understand the quantity.

Put molecular structure and spatial fields in one scene. Choose a view around a scientific question, then adjust isovalues, color scales, slices and cameras.

01ORBITALS & DENSITY

Explore orbital shape and phase in 3D.

Generate molecular orbital and electron density grids from Gaussian FCHK files with a complete basis and MO coefficients, or import existing Cube data. Select an orbital, spin channel and isovalue to compare spatial distributions.

The sign of a real orbital represents phase. Density and orbital amplitude are different physical quantities.

  • MO / HOMO / LUMO
  • Electron density
  • Spin density
Try it in the Chinese tutorial
Red and blue isosurfaces showing the two phases of a P01 molecular orbital.
P01 · O₂ α-MO 9 · ±0.045 bohr⁻³ᐟ²

02ELECTROSTATIC POTENTIAL

Give surface colors a quantitative meaning.

Map ESP onto an electron density surface with a fixed color range and explicit units. Use slices, spatial sampling and line profiles to inspect the numbers behind the colors.

Evaluate supported FCHK data or import existing density and ESP Cube files.

  • ESP mapping
  • Fixed color scale
  • Spatial sampling
Try it in the Chinese tutorial
A water dimer density surface colored by ESP, with a purple-to-yellow scale from −0.05 to 0.05 hartree/e.
P03 · Water dimer ESP · ρ = 0.004 electron/bohr³

03EXTERNAL ANALYSIS

Place interaction results between the molecules.

Import paired IGMH / IRI fields computed in external software. Display an isosurface and its coloring field alongside the molecular structure, keeping component, fragment and source declarations with the result.

IGMH / IRI calculations happen in external software. QCBlender reads and displays the results.

  • IGMH / IRI
  • Paired Cube files
  • Sources & fragments
Try it in the Chinese tutorial
An IGMH interfragment isosurface between two water molecules, colored by sign(lambda2)rho over ±0.04 electron/bohr³.
P03 · IGMH inter · δg = 0.005 electron/bohr⁴

Rendered in Blender · 23 Oct 2026 · Data sources and display conditions

Built around the working process

Keep the source. Keep shaping the view.

01

Native Blender expression

Adjust structures and spatial fields with Geometry Nodes, materials, lighting and cameras in a familiar rendering workflow.

02

Properties and geometries

Read supported Gaussian properties and normal modes. Browse optimization, IRC or standard XYZ geometries step by step.

03

A project you can reopen

Save views, scientific arrays and provenance in a .blend file with its .qcdata folder. Move the pair together.

04

Data and display conditions

Explicitly export existing data, parameters and source summaries. Record quantities, units, grids, isovalues and color ranges.

One continuous process

Start with existing data. Build your first image.

Open the Chinese tutorial
  1. 01

    Import scientific data

    Prepare an FCHK, Cube, supported Gaussian/ORCA results or XYZ. Check the physical quantity, units and calculation source.

    FCHK / Cube / Gaussian / ORCA OUT・HESS / XYZ
  2. 02

    Create and adjust a view

    Choose an orbital or spatial field. Set isovalues and colors, then add slices, annotations or measurements as needed.

    Orbitals · Density · ESP · External analysis
  3. 03

    Save, render and share

    Save a self-contained project, set the camera and lighting, and render with Blender while keeping the relevant parameters.

    .blend + .qcdata / Images / Data summaries

Before you begin

Check your environment. Then open the first example.

QCBlender is in Alpha. The Chinese tutorial starts with installation, a scientific runtime check and the public P01 example, with concrete actions and observable results.

Check installation requirements and materials
Validated
Windows x64 · Blender 5.1.1
Extension manifest
Blender ≥ 5.1.1 and < 5.2.0
Built-in evaluation
Nonperiodic, real-valued, all-electron HF/DFT
Calculation scope
Existing results and grid evaluation; no new SCF

Other platforms and versions have not been validated here. Built-in wavefunction evaluation excludes ECP, complex orbitals and periodic systems. ORCA OUT/HESS supports existing properties and vibrations; GBW, ORCA JSON and .mwfn have no direct importer. See File formats for version and data conditions.

Begin with P01

Make your first orbital image.

A complete Chinese tutorial takes you from installation to saving a project, with focused topics for the next question.

Open the Chinese tutorial