Quantum-chemistry post-processing
Wavefunction analysis, made reproducible.
One scientific engine. From quantum-chemistry files to meaningful results.
Use the CLI, Python, MCP or chat.
Wavefunctions · Grids · QC outputs · Structures
Quantum-chemistry post-processingopenwfn molecule.molden open
Choose → Configure → Run → Review → Save
Density / Integrate
Check the electron count before exporting density.
Density kind Total
Grid spacing 0.15 bohr
Padding 6 bohr
Save folder results/
Review grid convergence before using the result.openwfn molecule.molden chat
› Can I get an IR spectrum?
If the file has no frequencies or IR intensities,
the assistant explains what is missing.
Open a frequency-calculation output to check
for IR data. No spectrum is invented.
/open /model /save /detailsAnalyse one calculation or a collection of files. Start with
openwfn FILE capabilities to see which analyses your file supports.
Choose how you work
CLI
Guided or direct
Open a file, choose an available analysis and adjust its settings. Use direct commands in scripts. CLI reference
Python
Use the API
Load a supported file and get results with units, warnings and a record of the source. Python API
MCP
Connect a local client
Expose read-only analyses inside a chosen input directory. Inspect capabilities before requesting a property. MCP setup
Chat
Ask a scientific question
Ask file questions backed by openWFN results, or connect a model for general scientific conversation. Model explanations are labelled separately. No model is downloaded automatically. Scientific assistant
Start with the data in your file
| Input family | What to check |
|---|---|
FCHK/FCH, Molden/.molden.input, WFN, WFX, MWFN, MKL |
Basis, orbitals, density and electronic state actually present |
| Cube/CUB | Stored field, axes and units; a grid is not a complete wavefunction |
| Gaussian, ORCA and Q-Chem LOG/OUT | Source-reported properties and available spectroscopy records |
| XYZ, PDB, MOL, SDF | Structure and supported formal-charge records; no inferred wavefunction |
Binary Gaussian .chk needs the separately installed Gaussian formchk
utility. A successful parse does not make every analysis available.
Formats and exports lists supported files and their limits.
Check the result before using it
Results show values and units first. Important warnings remain visible; Details and JSON preserve diagnostics, validation status and provenance. Unknown charge, spin or convergence is not guessed. Density settings must be converged for the property and system being studied.
Methods · Validation evidence · Limitations