Quick start

Install openWFN, copy the packaged examples, and read a summary as JSON:

python -m pip install --upgrade openwfn
openwfn examples install ./openwfn-examples
openwfn --format json ./openwfn-examples/water.fchk summary

Confirm that the result reports formula H2O, charge 0, multiplicity 1, and status success. Follow your first analysis to measure geometry and save results. For orbitals, populations and density checks, use the orbitals and density tutorial.

Global flags precede the input path. CLI atom indices are one-based. Keep the input checksum and exact openWFN version with research results.