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openWFN 0.7.2

Historical release notes. Version 0.7.2 added Gaussian basis compatibility and workflow fixes. Testing included a 9 MB Gaussian formatted-checkpoint file with 21 atoms, 475 basis functions, pure D/F shells and 82 electrons.

Highlights

  • Gaussian real spherical basis support now covers 5D, 7F, 9G, and 11H shells through angular momentum l=5.
  • Molecular summaries now use the shared result renderer, so table, plain, JSON, CSV, and output-file workflows stay aligned.
  • MOL and SDF exporters write the installed openWFN version dynamically instead of a hard-coded value.
  • validate accepts --spacing and --padding, allowing fast coarse checks before more expensive density integration.
  • .chk conversion failures now pass through the shared CLI error boundary and return clean actionable formchk guidance instead of a traceback.

Real-file verification

The release candidate was smoke-tested on a real Gaussian FCHK containing 21 atoms and 475 basis functions. The workflow reproduced a restricted HOMO/LUMO gap of 7.18288647 eV. Mulliken and symmetric Löwdin population analyses each conserved 82 electrons with total charge +1 and a conservation error of approximately 3.9e-09 e. A deliberately coarse validation grid (--spacing 1.0 --padding 2.0) completed in about half a second; its coarse-grid electron integral is not a high-accuracy density benchmark.

Capability boundaries

  • Stable: Gaussian FCHK structure parsing, geometry/topology, frontier orbitals, supported Mulliken and Löwdin population analyses, structured summary output, spherical 5D/7F/9G/11H basis transformations, structure export, reports, and offline visualization.
  • Validated: repository-owned reference cases and the documented real-file spherical D/F workflow; validation evidence remains fixture- and method-specific rather than universal.
  • Experimental: density-grid electronic and total ESP remain experimental, and coarse density grids are for fast checks or visualization rather than final quantitative integration.
  • Unsupported: pure spherical shells above H (l > 5) remain explicit DataUnavailableError cases. Non-Gaussian parser families such as ORCA, Q-Chem, and Psi4 remain future work.

Read the validation status and limitations before research use. Documentation is deployed through GitHub Pages, and PyPI publication uses credential-free Trusted Publishing after the reviewed release tag is created.