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Example execution checks

On 2026-10-31, all 92 downloadable .oqp inputs and 19 additional self-contained inline inputs were executed with engine source 05361a3cc99fbad3da557084e41e21e690e5a27e (version 1.3.1), Python 3.11 on Apple Silicon macOS, four OpenMP threads per calculation and one BLAS thread. QM/MM used OpenMM 8.3.1.

The execution record contains each input hash, exit status and log hashes. MD/NAMD checkpoint step counts were checked against the requested steps. A successful parse alone did not count as an execution. This record describes this exact source baseline, not every older binary or a final 1.4 release.

Corrections found by execution

  • The tagged-basis CH example had seven electrons with a closed-shell singlet reference. It now uses an unrestricted doublet.
  • Minimal H2/STO-3G MRSF derivative examples failed in the baseline's zero-dimensional orbital-response path. The generated gradient, optimization, NAC and dynamics examples now use the supplied ethylene geometry and 6-31G* basis, and have been executed. This does not fix that native H2 engine path.
  • The QM/MM syntax fixture lacked a consistent complete environment. The example is now a one-step ground-state MD input with downloadable PDB and XML files.
  • Standalone QM/MM energy is accepted by the parser but failed at native ESPF correction initialization in this baseline. The manual identifies this boundary; the successful embedded MD/NAMD checks do not qualify the standalone route.

These two native engine findings remain unresolved. The manual uses executable examples and states the limitations; it does not claim to repair the engine.

Reading reference results

Numerical tables and trajectory figures describe recorded calculations. Optimization results can vary within the stopping criteria; individual surface-hop histories are not regression tolerances. Compare method, basis, geometry, requested state, thresholds, engine version and units first. Successful execution does not by itself independently validate a scientific method.

A snippet such as geom="molecule.xyz" needs a user-supplied geometry and is an input template. VALUE and ... are signatures rather than runnable decks. The deliberately invalid two-driver example remains a negative example.