Source-reported output properties

Read values printed in a supported Gaussian, ORCA or Q-Chem output file. The included cclib reader extracts the available fields; it does not run a new calculation. Extraction remains Experimental because coverage depends on the program, version and job type.

python -m openwfn.cli --format json calculation.out properties

Python uses the same result envelope:

from openwfn import read_output

result = read_output("calculation.out")
print(result.as_dict())

Fields include geometry, molecular charge/multiplicity, the last parsed SCF energy, frontier orbitals, dipole and its origin, source-reported atomic charges, program version, methods, basis name, and the parser's normal-termination flag. Only fields actually parsed are returned. Missing values remain null or empty. SCF energy is not relabelled as a correlated or thermal energy. Orbital indices are 1-based. Normal termination does not establish optimization convergence. Charge sums differing by more than 1e-4 e produce a warning; this is a diagnostic threshold and not universal numerical validation.

Human-readable output abbreviates arrays longer than eight entries, including coordinates and reported atomic charges. Scalar diagnostics and warnings remain visible. Use openwfn --verbose calculation.out properties to print the full arrays, or --format json for complete machine-readable results. Python and CSV results are not abbreviated.

Analysis Validation Status describes the openWFN analysis, not the source calculation's convergence. Result Status describes this extraction result; Source Job Termination separately reports normal, not normal, or unknown.

The reader detects the source program from the file contents; omit --input-format. It is separate from load() and does not add missing wavefunction data to a loaded calculation. It is not yet registered as a batch analysis. Mulliken/Löwdin charges here are values reported by the source program, whereas the existing population commands recompute values from a complete wavefunction. Density, populations and ESP are not reconstructed from insufficient output. Extraction remains Experimental. Selected ORCA 5.0.3, Q-Chem, and Gaussian outputs were compared with source values. A Gaussian CASSCF example correctly retained an unavailable SCF energy. These checks do not establish coverage for every program version or job type. Input contents and complete parser metadata are not embedded in the result. Provenance includes the input hash and local source path.