Start here
Open a supported quantum-chemistry file, check which analyses are available, and choose what to calculate.
Choose the guided terminal if you are new, or use direct commands and Python for scripts. MCP and scientific chat use the same analysis engine.
What openWFN is
openWFN analyses data from an existing calculation. It can measure geometry, inspect orbitals, calculate charges and density, and read supported spectra. Available properties depend on the data in your file.
It does not run quantum-chemistry simulations or replace the program that produced your input. See file support for supported formats and conversion requirements.
Choose your starting point
- First time here? Follow Your first analysis.
- Need a definition? Read Core terminology.
- Have a specific task? Choose a Learning path.
- Need exact syntax? Use the CLI reference or Python API.
- Preparing research results? Check Validation and Limitations.
Keep your results
Results include values, units and important warnings. Save JSON for scripts and a complete record of the input and settings. Reports and the offline workbench are optional ways to review or share results.
What to install
Use Python 3.10–3.13. Follow the Installation guide, then open your first file.