ORCA Output¶
| Item | Value |
|---|---|
| Format ID | orcaout |
| Extensions | .out, .log, .orcaout |
| Read | Yes |
| Write | No |
| Registry role | Reader |
| Data level | Coordinates and QM results |
Quick read¶
Download the shared ORCA example, then run:
Python
from molop import AutoParser
frame = AutoParser("water_mp2.out", parser_detection="orcaout", n_jobs=1)[0][-1]
print(frame.qm_software, frame.method, frame.is_normal)
print(frame.energies.total_energy.m_as("hartree"))
ORCA output parsing for user-facing result attributes such as energies, forces, vibrations, populations, solvation, excited states, and response properties.
| Feature | Support | Scope | Limits |
|---|---|---|---|
| Software metadata, frames, and status | Fixture-covered | Local and cclib ORCA fixtures expose software name/version, frame counts, and normal termination status across legacy and modern ORCA versions. | Coverage is intentionally fixture-driven; malformed or partial outputs outside this set may remain unsupported. |
| Energies | Partial | Final single-point total energies are exposed in Hartree for fixtures that declare expected final energies. | Only tested ORCA energy fields are advertised; method-specific correction/decomposition tables may remain unstructured. |
| Forces and geometry optimization | Partial | Gradient/force arrays and geometry optimization status are exposed for covered ORCA gradient and optimization outputs. | Coverage follows the local/cclib fixture inventory and does not imply every ORCA optimizer diagnostic is structured. |
| Vibrations and vibrational spectra | Fixture-covered | Vibration containers are exposed for covered frequency outputs; fixture inventory includes IR and Raman examples. | Feature counts prove fixture presence; only fields asserted in the structured parse contract are guaranteed structured. |
| Charge and spin populations | Partial | Parses closed- and open-shell Mulliken and Loewdin atomic charge/spin tables plus Hirshfeld charge/spin tables in covered ORCA outputs. | Reduced orbital populations, Mayer valence/bond-order tables, and schemes outside the tested fixtures remain unstructured. |
| Solvation | Partial | Solvent or solvation model information is exposed on file or frame models for covered CPCM/SMD solvation outputs. | Only fixture-backed implicit-solvation fields are advertised; detailed solvent energy decompositions may remain unstructured. |
| Excited states and multireference results | Partial | Electronic state containers are exposed for covered TDDFT, ADC2, EOM-CCSD, STEOM-CCSD, STEOM-DLPNO-CCSD, and ROCIS outputs; multireference result containers are part of the structured contract where present. | Coverage is fixture-driven and does not imply every ORCA excited-state or multireference print variant is normalized. |
| Response properties | Partial | Polarizability is exposed as a structured field for covered outputs; fixture inventory also includes NMR and spin-spin coupling examples. | NMR and spin-spin coupling are currently fixture-anchored and may not yet be lifted into dedicated common fields. |