File formats and scientific data
Format capabilities, supported physical quantities, pipeline stages and implementation evidence for QCBlender.
Bold means implemented parsing (stored data), computation (derived data), or export (output profiles), within the stated conditions. Plain text means format-carried but unsupported/unverified data. Bold does not imply all pipeline stages, every producer version, or independent scientific validation.
Export here means the listed result outputs, not rewriting the original input format. “Not verified” does not mean “impossible”. Project persistence is documented separately.
Audit baseline: 658b68691568 · 2026-11-06. Source review, not a new Blender/scientific runtime qualification. Optional fields depend on the file contents. Pinned local commits and new site routes may not be published yet.
Main import formats
Gaussian FCHK.fchk / .fch
Format reference: .fchk / .fch · producer_defined
Real, non-periodic, all-electron HF/DFT within evaluate.prepare() gates; a parsed file is not proof of convergence.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Elements and atomic coordinatesAtomic structure | Stored | Implemented | Implemented | Not applicable | Conditional | Not verified |
| Basis functions; MO coefficients, occupations and energiesWavefunction data | Stored | Implemented | Implemented | Not applicable | Not verified | Not verified |
| Available SCF and other one-particle density matricesWavefunction data | Stored | Implemented | Implemented | Not applicable | Not verified | Not verified |
| Printed total energy, atomic charges and dipoleProperties / records | Stored | Implemented | Implemented | Not applicable | Conditional | Conditional |
| Molecular orbital amplitude ψᵢ(r)3D scalar field | Derived | Not applicable | Not applicable | Conditional | Conditional | Not verified |
| Total, α, β and spin electron densities3D scalar field | Derived | Not applicable | Not applicable | Conditional | Conditional | Not verified |
| Electrostatic potential (nuclear + electronic)3D scalar field | Derived | Not applicable | Not applicable | Conditional | Conditional | Not verified |
| Cartesian Hessian / force constants and dipole derivativesVibrational data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Correlated-density spatial fields3D scalar field | Derived | Not applicable | Not applicable | Not supported | Not supported | Not verified |
| MO energies, occupations and spin labelsProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- Elements and atomic coordinates
- Only when the relevant records are present and valid. Units:
source bohr; normalized Å.
Format reference: fchk. QCBlender evidence: readers · validation. - Basis functions; MO coefficients, occupations and energies
- Only when the relevant records are present and valid. Units:
atomic units; basis conventions retained.
Format reference: fchk. QCBlender evidence: readers. - Available SCF and other one-particle density matrices
- The adapter retains available matrices. Only qualified SCF matrices participate in the current field evaluator. Units:
producer/quantity dependent.
Format reference: fchk. QCBlender evidence: readers. - Printed total energy, atomic charges and dipole
- Only when the relevant records are present and valid. Export is limited to the records adapted to scientific result tables; no source-format rewrite. Units:
energy hartree; charge e; dipole e·bohr; Result export targets: csv_with_metadata.
Format reference: fchk. QCBlender evidence: readers · validation · result-tables · result-workflow. - Molecular orbital amplitude ψᵢ(r)
- Real, non-periodic, all-electron HF/DFT within evaluate.prepare() gates; a parsed file is not proof of convergence. Units:
bohr^(-3/2).
Format reference: fchk. QCBlender evidence: readers · evaluate · validation. - Total, α, β and spin electron densities
- Real, non-periodic, all-electron HF/DFT within evaluate.prepare() gates; a parsed file is not proof of convergence. Units:
electron/bohr³.
Format reference: fchk. QCBlender evidence: readers · evaluate · validation. - Electrostatic potential (nuclear + electronic)
- Real, non-periodic, all-electron HF/DFT within evaluate.prepare() gates; a parsed file is not proof of convergence. Units:
hartree/e.
Format reference: fchk. QCBlender evidence: readers · evaluate · validation. - Cartesian Hessian / force constants and dipole derivatives
- Possible FCHK records are not transferred by read_fchk(); do not advertise FCHK vibration playback. Units:
producer/quantity dependent.
Format reference: fchk. QCBlender evidence: readers. - Correlated-density spatial fields
- Storing a correlated density matrix does not qualify its field evaluation. Units:
producer/quantity dependent.
Format reference: fchk. QCBlender evidence: evaluate. - MO energies, occupations and spin labels
- Scientific result tables export scalar orbital records, not basis functions or MO coefficient matrices. Units:
hartree; electron; spin channel; Result export targets: csv_with_metadata.
Format reference: qcb-readers. QCBlender evidence: readers · result-tables · result-workflow.
Gaussian output.log / .out
Format reference: .log / .out · producer_output
Gaussian jobs use the Gaussian parser; ORCA headers route to a separate reader. Atomic properties require an unambiguous geometry association. Raman attachment checks source and mode identity.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinates; qualified optimization framesAtomic structure | Stored | Implemented | Implemented | Not applicable | Conditional | Not verified |
| Method-resolved energies and convergence recordsProperties / records | Stored | Implemented | Implemented | Not applicable | Conditional | Conditional |
| Atomic charges and dipoleProperties / records | Stored | Implemented | Implemented | Not applicable | Conditional | Conditional |
| Normal-mode displacements, frequencies and IR intensitiesVibrational data | Stored | Implemented | Implemented | Not applicable | Conditional | Conditional |
| Printed excitation/state-selected energiesProperties / records | Stored | Implemented | Implemented | Not applicable | Not verified | Not verified |
| Printed MO coefficients and basis recordsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Raman activities and depolarization ratiosVibrational data | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Oscillator strengths and transition propertiesProperties / records | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| NMR shielding tensorsProperties / records | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Broadened IR / non-resonant Stokes Raman spectraVibrational data | Derived | Not applicable | Not applicable | Conditional | Conditional | Conditional |
- Atomic coordinates; qualified optimization frames
- Only when the relevant records are present and valid. Units:
Å.
Format reference: cclib. QCBlender evidence: log · validation. - Method-resolved energies and convergence records
- Only when the relevant records are present and valid. Units:
normalized hartree; original units retained; Result export targets: csv_with_metadata.
Format reference: cclib. QCBlender evidence: log · validation. - Atomic charges and dipole
- Requires an unambiguous geometry association in the selected job. Export is limited to the records adapted to scientific result tables; no source-format rewrite. Units:
e; Debye; Result export targets: csv_with_metadata.
Format reference: cclib. QCBlender evidence: log · validation · result-tables · result-workflow. - Normal-mode displacements, frequencies and IR intensities
- Only when the relevant records are present and valid. Units:
cm⁻¹; km/mol; normalized display displacements; Result export targets: csv_with_metadata.
Format reference: cclib. QCBlender evidence: log · export · validation. - Printed excitation/state-selected energies
- Energy-event parsing only; not full TD spectra, NTO or hole–electron analysis. Units:
producer/quantity dependent.
Format reference: cclib. QCBlender evidence: log. - Printed MO coefficients and basis records
- Only when the relevant records are present and valid. Units:
producer/quantity dependent.
Format reference: cclib. QCBlender evidence: log. - Raman activities and depolarization ratios
- Selected job, source checksum and frequency ordering must match. Missing printed fields remain missing; raw activities do not establish static response. Units:
angstrom^4/amu; dimensionless ratios; Result export targets: csv_with_metadata.
Format reference: cclib. QCBlender evidence: readers · raman · result-tables · result-workflow. - Oscillator strengths and transition properties
- Only when the relevant records are present and valid. Units:
producer/quantity dependent.
Format reference: cclib. QCBlender evidence: log. - NMR shielding tensors
- Only when the relevant records are present and valid. Units:
producer/quantity dependent.
Format reference: cclib. QCBlender evidence: log. - Broadened IR / non-resonant Stokes Raman spectra
- IR requires explicit intensity units. Raman requires angstrom^4/amu activities and documented static response; unknown units/response block conversion. Laser wavelength, temperature, linewidth and frequency scaling stay explicit. No absolute cross section or new modes. Units:
IR source unit; relative Raman weight (common prefactor omitted); Result export targets: csv_with_metadata, svg.
Format reference: orca-vibrations. QCBlender evidence: spectroscopy · result-workflow.
Gaussian Cube / scalar-grid profiles.cube / .cub
Format reference: .cube / .cub · producer_defined_with_variants
Single or interleaved multiple scalar datasets, including indexed MO cubes; full affine grids. Positive-count scalar files remain unknown until quantity/unit assignment. No automatic unit conversion.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinates and affine sampling gridAtomic structure | Stored | Implemented | Implemented | Not applicable | Conditional | Not verified |
| Sampled MO amplitudes (single / multiple)3D scalar field | Stored | Implemented | Implemented | Not applicable | Conditional | Not verified |
| Electron / spin / α / β density grids3D scalar field | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
| Electrostatic-potential grids3D scalar field | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
| Other externally computed scalar fields3D scalar field | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
| Density-plus-gradient / tensor-specific combined layouts3D vector field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Atomic coordinates and affine sampling grid
- Only when the relevant records are present and valid. Units:
source bohr; all-negative voxel-count Å convention accepted.
Format reference: cube. QCBlender evidence: cube · cube-tests · validation. - Sampled MO amplitudes (single / multiple)
- Only when the relevant records are present and valid. Units:
bohr^(-3/2) for identified MO profile.
Format reference: cube. QCBlender evidence: cube · cube-tests · validation. - Electron / spin / α / β density grids
- Read as scalar values; semantic identity must come from the calculation and explicit declaration. Units:
explicitly assigned; commonly electron/bohr³.
Format reference: cube. QCBlender evidence: cube · validation. - Electrostatic-potential grids
- Only when the relevant records are present and valid. Units:
explicitly assigned; commonly hartree/e.
Format reference: cube. QCBlender evidence: cube · validation. - Other externally computed scalar fields
- Generic named scalar display is not validation or implementation of ELF, IRI, QTAIM or their generating algorithms. Units:
producer/quantity dependent.
Format reference: cube. QCBlender evidence: cube · validation. - Density-plus-gradient / tensor-specific combined layouts
- Multiple numeric channels do not establish vector/tensor semantics; no dedicated decoder was found. Units:
producer/quantity dependent.
Format reference: cube. QCBlender evidence: cube.
Standard XYZ.xyz
Format reference: .xyz · de_facto
Exactly element/atomic number + three finite Å coordinates. Same atom count/order in all frames; discrete navigation. No extxyz, extra columns, lattice/PBC or implicit energies.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Elements and Cartesian coordinatesAtomic structure | Stored | Implemented | Implemented | Not applicable | Conditional | Not verified |
| Multiple geometry framesGeometry sequence | Stored | Implemented | Implemented | Not applicable | Conditional | Not verified |
- Elements and Cartesian coordinates
- Only when the relevant records are present and valid. Units:
Å.
Format reference: xyz. QCBlender evidence: xyz · validation. - Multiple geometry frames
- Only when the relevant records are present and valid. Units:
Å; no required physical time.
Format reference: xyz. QCBlender evidence: xyz · validation.
ORCA printed output.out / .log
Format reference: .out / .log · producer_output
Selected ORCA job and its last explicit geometry; no optimization-frame importer. Qualified OUT fixtures: 4.0.1.2/5.0.0/6.0.1/6.1.0; other versions are flagged unverified. No MO/basis import.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Last explicit atomic geometryAtomic structure | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
| Printed energies, charges, dipole and thermochemistryProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Normal modes, frequencies and IR recordsVibrational data | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Raman activities and depolarization ratiosVibrational data | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Broadened IR / non-resonant Stokes Raman spectraVibrational data | Derived | Not applicable | Not applicable | Conditional | Conditional | Conditional |
- Last explicit atomic geometry
- One selected job; properties preceding its final geometry are not rebound to it. Units:
Å.
Format reference: orca-vibrations. QCBlender evidence: readers · orca · result-tables · result-workflow. - Printed energies, charges, dipole and thermochemistry
- Only recognized records after the final geometry for atomic properties; energy events retain method/status and thermochemistry is not recomputed. Units:
hartree; e; e*bohr or unknown; K; atm; Result export targets: csv_with_metadata.
Format reference: orca-vibrations. QCBlender evidence: readers · orca · result-tables · result-workflow. - Normal modes, frequencies and IR records
- Animation requires a complete normal-mode matrix; frequency-only records do not create modes. Native zero/imaginary modes remain recorded; display displacements are normalized without extra mass weighting. Units:
cm^-1; source-declared IR units; Result export targets: csv_with_metadata.
Format reference: orca-vibrations. QCBlender evidence: readers · orca · result-tables · result-workflow. - Raman activities and depolarization ratios
- Preserve printed values. Unlabeled Activity units are promoted only for documented 5.0.0/6.0.1 outputs; 6.1.0 numerical activities alone do not qualify Stokes conversion. Units:
angstrom^4/amu only with documented units; otherwise unknown; ratios dimensionless; Result export targets: csv_with_metadata.
Format reference: orca-vibrations. QCBlender evidence: readers · orca · result-tables · result-workflow. - Broadened IR / non-resonant Stokes Raman spectra
- IR requires explicit intensity units. Raman requires angstrom^4/amu activities and documented static response; unknown units/response block conversion. Laser wavelength, temperature, linewidth and frequency scaling stay explicit. No absolute cross section or new modes. Units:
IR source unit; relative Raman weight (common prefactor omitted); Result export targets: csv_with_metadata, svg.
Format reference: orca-vibrations. QCBlender evidence: spectroscopy · result-workflow.
ORCA native HESS.hess
Format reference: .hess · producer_defined
Native sections; optional OUT must be chosen explicitly. Pairing checks ordered atoms, masses, coordinates up to translation, frequencies and normal modes. Qualified pairs: 4.0.1.2/6.1.0; legacy 3.0.2 Raman layout is separate.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Elements, coordinates and atomic massesAtomic structure | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
| Native normal modes and frequenciesVibrational data | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Cartesian Hessian matrixVibrational data | Stored | Conditional | Conditional | Not applicable | Not supported | Not verified |
| Optional IR and Raman tablesVibrational data | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Broadened IR / non-resonant Stokes Raman spectraVibrational data | Derived | Not applicable | Not applicable | Conditional | Conditional | Conditional |
- Elements, coordinates and atomic masses
- Required $atoms section; standalone HESS has no verified producer version. Units:
bohr input → Å; u.
Format reference: orca-hess · orca-vibrations. QCBlender evidence: readers · orca. - Native normal modes and frequencies
- Require complete $vibrational_frequencies and $normal_modes. Preserve native zero/imaginary modes; no new diagonalization or mass weighting. Units:
cm^-1; source Cartesian normal coordinates; Result export targets: csv_with_metadata.
Format reference: orca-hess · orca-vibrations. QCBlender evidence: readers · orca · result-tables · result-workflow. - Cartesian Hessian matrix
- Required complete $hessian matrix is retained; it is not a 3D tensor field or an implemented Hessian eigensolver. Units:
hartree/bohr^2.
Format reference: orca-vibrations. QCBlender evidence: orca. - Optional IR and Raman tables
- Modern IR units require matching OUT columns and values. Legacy IR T² and HESS Raman units remain unknown; missing units block the corresponding spectrum conversion. Units:
cm^-1; activity/intensity unknown unless verified; depolarization dimensionless; Result export targets: csv_with_metadata.
Format reference: orca-vibrations. QCBlender evidence: readers · orca · result-tables · result-workflow. - Broadened IR / non-resonant Stokes Raman spectra
- IR requires explicit intensity units. Raman requires angstrom^4/amu activities and documented static response; unknown units/response block conversion. Laser wavelength, temperature, linewidth and frequency scaling stay explicit. No absolute cross section or new modes. Units:
IR source unit; relative Raman weight (common prefactor omitted); Result export targets: csv_with_metadata, svg.
Format reference: orca-vibrations. QCBlender evidence: spectroscopy · result-workflow.
Dedicated analysis-input profiles
IGMH / IRI paired Cubetwo .cube/.cub
Format reference: two .cube/.cub · application_profile
Static reference and identical atom order, geometry and grid required. Component/fragment identity is declared, not derived.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| External δg or IRI scalar field3D scalar field | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| External sign(λ₂)ρ color field3D scalar field | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- External δg or IRI scalar field
- Only when the relevant records are present and valid. Units:
producer/quantity dependent; Result export targets: csv_with_metadata.
Format reference: qcb-external · cube. QCBlender evidence: external-guide · validation. - External sign(λ₂)ρ color field
- Only when the relevant records are present and valid. Units:
producer/quantity dependent; Result export targets: csv_with_metadata.
Format reference: qcb-external · cube. QCBlender evidence: external-guide · validation.
ETS-NOCV pair Cube.cube/.cub + pair table
Format reference: .cube/.cub + pair table · application_profile
Pair/spin and static reference must match the imported ETS-NOCV table; not an NTO importer.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Channel deformation density Δρₖ(r)3D scalar field | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
- Channel deformation density Δρₖ(r)
- Only when the relevant records are present and valid. Units:
declared density unit.
Format reference: qcb-external · cube. QCBlender evidence: external-guide · validation.
ESP extrema PDB profile.pdb
Format reference: .pdb · producer_profile
Producer-specific C/O labels indicate maxima/minima; the B-factor field carries ESP values. This is not ordinary PDB temperature-factor semantics.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| ESP extrema positions, kinds and valuesPoints / paths / topology | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
- ESP extrema positions, kinds and values
- Only when the relevant records are present and valid. Units:
Å; explicitly declared ESP convention.
Format reference: qcb-results · pdb. QCBlender evidence: results · external-guide.
QTAIM CP / path PDB profilesCPs.pdb / paths.pdb
Format reference: CPs.pdb / paths.pdb · producer_profile
Specialized CP labels/path grouping; generic proteins, residues and crystallographic models are not supported through this entry.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Critical-point positions/types and sampled topological pathsPoints / paths / topology | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
| Generic molecular/residue models and PDB annotationsAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Critical-point positions/types and sampled topological paths
- Only when the relevant records are present and valid. Units:
Å.
Format reference: qcb-results · pdb. QCBlender evidence: results · external-guide. - Generic molecular/residue models and PDB annotations
- Only when the relevant records are present and valid. Units:
producer/quantity dependent.
Format reference: qcb-results · pdb. QCBlender evidence: readers.
QTAIM property-text profileCPprop.txt
Format reference: CPprop.txt · producer_profile
Reads key/value records for known CP identifiers. A numeric label is not a guarantee that all units or theoretical definitions have been normalized.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Printed critical-point property recordsProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Not verified |
- Printed critical-point property records
- Only when the relevant records are present and valid. Units:
source-specific; retain labels.
Format reference: qcb-results. QCBlender evidence: results.
ESP area-table profile.txt
Format reference: .txt · producer_profile
Requires recognized Center/Area header and valid bins; no generic TXT parser or automatic new surface calculation.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| ESP intervals, surface areas and percentagesProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- ESP intervals, surface areas and percentages
- Only when the relevant records are present and valid. Units:
declared potential / area units; %; Result export targets: csv_with_metadata.
Format reference: qcb-results. QCBlender evidence: results · export.
NBO blocks in Gaussian outputGaussian .log/.out
Format reference: Gaussian .log/.out · producer_profile
Explicit Gaussian job and NBO block selection; NBO identifiers are not canonical MO indices.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| NBO occupations, energies and atom/type identitiesProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| Donor–acceptor second-order stabilization E(2)Properties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- NBO occupations, energies and atom/type identities
- Only when the relevant records are present and valid. Export is limited to the records adapted to scientific result tables; no source-format rewrite. Units:
occupation in electrons; orbital energy hartree; Result export targets: csv_with_metadata.
Format reference: qcb-external. QCBlender evidence: nbo · external-guide · validation · result-tables · result-workflow. - Donor–acceptor second-order stabilization E(2)
- Only when the relevant records are present and valid. Export is limited to the records adapted to scientific result tables; no source-format rewrite. Units:
E(2) kcal/mol; ΔE and Fij hartree; Result export targets: csv_with_metadata.
Format reference: qcb-external. QCBlender evidence: nbo · external-guide · validation · result-tables · result-workflow.
Ordered IRC FCHK manifest.csv + .fchk/.fch
Format reference: .csv + .fchk/.fch · project_contract
UTF-8 step,fchk columns, contiguous 1-based steps, unique files. The manifest references data; it does not itself contain wavefunctions.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Ordered IRC geometries and per-step energiesGeometry sequence | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- Ordered IRC geometries and per-step energies
- Only when the relevant records are present and valid. Units:
Å; hartree; Result export targets: csv_with_metadata.
Format reference: qcb-external · csv. QCBlender evidence: external-guide · validation · export.
Mayer text + step manifest.txt + .csv
Format reference: .txt + .csv · project_contract
Recognized Mayer text blocks; step,mayer_output manifest must match the IRC steps and atom-pair set.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Mayer bond orders and stepwise evolutionProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- Mayer bond orders and stepwise evolution
- Only when the relevant records are present and valid. Units:
dimensionless; Result export targets: csv_with_metadata.
Format reference: qcb-results · qcb-external · csv. QCBlender evidence: results · external-guide · export.
ETS-NOCV pair-table profile.txt
Format reference: .txt · producer_profile
Recognized Pair/Energy/Orbital table, explicit spin and energy units; placeholder or conflicting records are rejected.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Pair energies, NOCV eigenvalues and orbital energiesProperties / records | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- Pair energies, NOCV eigenvalues and orbital energies
- Only when the relevant records are present and valid. Export is limited to the records adapted to scientific result tables; no source-format rewrite. Units:
declared kcal/mol or hartree; eigenvalues dimensionless; Result export targets: csv_with_metadata.
Format reference: qcb-results. QCBlender evidence: results · external-guide · result-tables · result-workflow.
Gaussian CSGT/AICD source bundleJSON declaration + tensor dump + input + log
Format reference: JSON declaration + tensor dump + input + log · project_contract
Closed-shell singlet, fixed matching geometry, verified CSGT route and tensor source identity. Finite-grid remapping is for display; it does not recompute the quantum response.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Sampled current-response tensors and quadrature weightsTensor / multicomponent field | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
| AICD anisotropy and selected-direction response vectors3D vector field | Derived | Not applicable | Not applicable | Conditional | Conditional | Conditional |
- Sampled current-response tensors and quadrature weights
- Only when the relevant records are present and valid. Units:
tensors: atomic current-density / atomic field; weights: original quadrature convention; Result export targets: csv_with_metadata.
Format reference: qcb-aicd. QCBlender evidence: aicd · export. - AICD anisotropy and selected-direction response vectors
- Only when the relevant records are present and valid. Units:
response per unit field; normalized direction; Result export targets: csv_with_metadata.
Format reference: qcb-aicd. QCBlender evidence: aicd · export.
Surface-distance projection profilethree-column data + scan declaration/log
Format reference: three-column data + scan declaration/log · project_contract
Two-dimensional depth map, not a three-dimensional volume. Unscaled Å source, oriented static reference, valid/missed/unknown states.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| 2D surface-distance samples and validity states2D surface data | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- 2D surface-distance samples and validity states
- Only when the relevant records are present and valid. Units:
Å; depth = z_hit − z_start; Result export targets: csv_with_metadata.
Format reference: qcb-validation · qcb-export. QCBlender evidence: validation · export.
External conversion
Gaussian binary checkpoint (conversion only).chk
Format reference: .chk · producer_binary
Run Gaussian formchk externally, then import the resulting FCHK. QCBlender does not directly read CHK or automatically invoke formchk in the audited path.
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Geometry and checkpoint wavefunction/property recordsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Geometry and checkpoint wavefunction/property records
- Only when the relevant records are present and valid. Units:
producer/quantity dependent.
Format reference: formchk. QCBlender evidence: readers.
Result export
Scientific CSV / SVG with metadata.csv + metadata.json / .svg
Format reference: .csv + metadata.json / .svg · project_contract
Output-specific column schemas. Not round-trip FCHK/Cube export and not a universal CSV importer. Summary export is Markdown + metadata.json.
Original-format writing: Profile-specific persistence / output only
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| IR, optimization, IRC, Mayer, profiles, paired voxels, ESP area, projection and AICD tablesProperties / records | Output | Not supported | Not applicable | Not applicable | Not applicable | Conditional |
| Filtered tables, spectra, curves and orbital-energy plotsProperties / records | Output | Not supported | Not applicable | Not applicable | Not applicable | Conditional |
- IR, optimization, IRC, Mayer, profiles, paired voxels, ESP area, projection and AICD tables
- Only when the relevant records are present and valid. Units:
producer/quantity dependent; Result export targets: csv_with_metadata.
Format reference: qcb-export · csv. QCBlender evidence: export. - Filtered tables, spectra, curves and orbital-energy plots
- Export Scientific CSV / SVG uses the selected records or plot specification, retaining parameters, units and missing values in metadata. SVG is a static plot, not a molecular-geometry export. Units:
quantity-dependent; Result export targets: csv_with_metadata, svg.
Format reference: qcb-export. QCBlender evidence: result-tables · result-workflow · scientific-svg.
Project persistence
QCBlender project pair.blend + .qcdata/
Format reference: .blend + .qcdata/ · project_contract
Scene and scientific arrays/provenance are separate but must move together. This is project persistence, not a new general-purpose quantum-chemistry exchange format. Original source outputs should be archived separately.
Original-format writing: Profile-specific persistence / output only
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Scene, cached arrays and provenanceProject state | Stored | Conditional | Conditional | Not applicable | Conditional | Conditional |
- Scene, cached arrays and provenance
- Only when the relevant records are present and valid. Units:
per-record scientific units; Result export targets: blend_scene, qcdata_cache.
Format reference: qcb-project. QCBlender evidence: readme · validation.
Candidate formats — not implemented
P1/P2/P3 are recommendations from this audit, not accepted milestones or release dates. All candidate importers remain unsupported.
Molden.molden / .molden.input
Format reference: .molden / .molden.input · creator_defined
Prioritize Gaussian-type basis/MO interchange. Validate spherical/Cartesian ordering and normalization per producer; optional frequency sections require separate acceptance.
Suggested priority: P1 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinatesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Basis/primitive functions, MO coefficients and occupationsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Orbital and density fields from complete supported records3D scalar field | Derived | Not applicable | Not applicable | Not supported | Not supported | Not supported |
| Optional modes, frequencies and IR/Raman intensitiesVibrational data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Atomic coordinates
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: molden. QCBlender evidence: readers · validation. - Basis/primitive functions, MO coefficients and occupations
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: molden. QCBlender evidence: readers · validation. - Orbital and density fields from complete supported records
- Only when the relevant records are present and valid. Units:
quantity-dependent.
Format reference: molden. QCBlender evidence: readers · validation. - Optional modes, frequencies and IR/Raman intensities
- Only when the relevant records are present and valid. Units:
section-dependent.
Format reference: molden. QCBlender evidence: readers · validation.
ORCA JSON (orca_2json).json
Format reference: .json · producer_schema
Prefer a versioned documented schema over reverse engineering GBW. Presence of densities requires the exporter input/settings; not every JSON is ORCA data.
Suggested priority: P1 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinatesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Basis/primitive functions, MO coefficients and occupationsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Orbital and density fields from complete supported records3D scalar field | Derived | Not applicable | Not applicable | Not supported | Not supported | Not supported |
| Optional density matrices and integralsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Atomic coordinates
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: orca-json. QCBlender evidence: readers · validation. - Basis/primitive functions, MO coefficients and occupations
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: orca-json. QCBlender evidence: readers · validation. - Orbital and density fields from complete supported records
- Only when the relevant records are present and valid. Units:
quantity-dependent.
Format reference: orca-json. QCBlender evidence: readers · validation. - Optional density matrices and integrals
- Only when the relevant records are present and valid. Units:
ORCA convention.
Format reference: orca-json. QCBlender evidence: readers · validation.
Multiwfn MWFN.mwfn
Format reference: .mwfn · creator_defined
Promising contracted-basis interchange; confirm current producer specification and spin/matrix conventions before implementation. Imported MWFN is not execution of all Multiwfn analyses.
Suggested priority: P1 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinatesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Basis/primitive functions, MO coefficients and occupationsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Orbital and density fields from complete supported records3D scalar field | Derived | Not applicable | Not applicable | Not supported | Not supported | Not supported |
- Atomic coordinates
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: mwfn-paper · mwfn. QCBlender evidence: readers · validation. - Basis/primitive functions, MO coefficients and occupations
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: mwfn-paper · mwfn. QCBlender evidence: readers · validation. - Orbital and density fields from complete supported records
- Only when the relevant records are present and valid. Units:
quantity-dependent.
Format reference: mwfn-paper · mwfn. QCBlender evidence: readers · validation.
AIM WFX.wfx
Format reference: .wfx · creator_defined
XML-like, not well-formed XML. EDF/ECP, spin and fractional occupations need explicit policies; first-order data is not a complete many-electron wavefunction.
Suggested priority: P2 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinatesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Primitive Gaussian functions, MO coefficients and occupationsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Orbital and density fields from complete supported records3D scalar field | Derived | Not applicable | Not applicable | Not supported | Not supported | Not supported |
| Optional additional electron-density functionsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Atomic coordinates
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: wfx. QCBlender evidence: readers · validation. - Primitive Gaussian functions, MO coefficients and occupations
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: wfx. QCBlender evidence: readers · validation. - Orbital and density fields from complete supported records
- Only when the relevant records are present and valid. Units:
quantity-dependent.
Format reference: wfx. QCBlender evidence: readers · validation. - Optional additional electron-density functions
- Only when the relevant records are present and valid. Units:
atomic units.
Format reference: wfx. QCBlender evidence: readers · validation.
AIM WFN.wfn
Format reference: .wfn · de_facto
Primitive, decontracted expansion; virtual orbitals and spin information are not guaranteed. Do not promise LUMO display for occupied-only files.
Suggested priority: P2 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinatesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Primitive Gaussian functions, MO coefficients and occupationsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Orbital and density fields from complete supported records3D scalar field | Derived | Not applicable | Not applicable | Not supported | Not supported | Not supported |
- Atomic coordinates
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: wfn. QCBlender evidence: readers · validation. - Primitive Gaussian functions, MO coefficients and occupations
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: wfn. QCBlender evidence: readers · validation. - Orbital and density fields from complete supported records
- Only when the relevant records are present and valid. Units:
quantity-dependent.
Format reference: wfn. QCBlender evidence: readers · validation.
Extended XYZ (libAtoms profile).xyz / .extxyz
Format reference: .xyz / .extxyz · creator_defined
Must remain a separate parser from standard XYZ. Lattice/PBC, additional properties and force/energy units need explicit semantics.
Suggested priority: P2 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinates and framesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Lattice and periodic-boundary flagsAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Named per-atom values such as forces or charges; frame metadataProperties / records | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Atomic coordinates and frames
- Only when the relevant records are present and valid. Units:
producer convention.
Format reference: extxyz. QCBlender evidence: readers · validation. - Lattice and periodic-boundary flags
- Only when the relevant records are present and valid. Units:
producer convention.
Format reference: extxyz. QCBlender evidence: readers · validation. - Named per-atom values such as forces or charges; frame metadata
- Only when the relevant records are present and valid. Units:
producer convention.
Format reference: extxyz. QCBlender evidence: readers · validation.
APBS OpenDX scalar profile.dx
Format reference: .dx · producer_profile
Useful for external scalar potentials. Preserve generator-defined units and origin/delta ordering; support of all OpenDX types is not implied.
Suggested priority: P2 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Sampled potential or other declared scalar fields3D scalar field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Sampled potential or other declared scalar fields
- Only when the relevant records are present and valid. Units:
producer-declared.
Format reference: dx. QCBlender evidence: readers · validation.
VTK ImageData.vti
Format reference: .vti · maintainer_defined
General structured data arrays: physical quantities and units are application metadata, not guaranteed by the .vti suffix. Distinguish point versus cell association.
Suggested priority: P2 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Named scalar grids (e.g. density when declared)3D scalar field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Named vector or tensor arraysTensor / multicomponent field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Named scalar grids (e.g. density when declared)
- Only when the relevant records are present and valid. Units:
application-defined.
Format reference: vtk. QCBlender evidence: readers · validation. - Named vector or tensor arrays
- Only when the relevant records are present and valid. Units:
application-defined.
Format reference: vtk. QCBlender evidence: readers · validation.
ORCA binary wavefunction.gbw
Format reference: .gbw · producer_binary
Prefer external orca_2json / orca_2mkl conversion initially; direct parsing requires version-specific binary validation. A converted Cube is Cube support, not GBW support.
Suggested priority: P3 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Atomic coordinatesAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Basis/primitive functions, MO coefficients and occupationsWavefunction data | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Atomic coordinates
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: orca-run · orca-tools · orca-json. QCBlender evidence: readers · validation. - Basis/primitive functions, MO coefficients and occupations
- Only when the relevant records are present and valid. Units:
source convention.
Format reference: orca-run · orca-tools · orca-json. QCBlender evidence: readers · validation.
VASP CHGCAR / CHGCHGCAR / CHG
Format reference: CHGCAR / CHG · producer_defined
Requires periodic-cell data model, VASP normalization and spin-block handling; copying numbers into Cube does not resolve these semantics.
Suggested priority: P3 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Periodic structure and latticeAtomic structure | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
| Charge-density and magnetization grid records3D scalar field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Periodic structure and lattice
- Only when the relevant records are present and valid. Units:
VASP convention.
Format reference: chgcar. QCBlender evidence: readers · validation. - Charge-density and magnetization grid records
- Only when the relevant records are present and valid. Units:
VASP stored normalization.
Format reference: chgcar. QCBlender evidence: readers · validation.
VASP LOCPOTLOCPOT
Format reference: LOCPOT · producer_defined
Keep generating flags and potential reference. Local effective potential is not automatically electrostatic potential.
Suggested priority: P3 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Periodic local-potential grids3D scalar field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Periodic local-potential grids
- Only when the relevant records are present and valid. Units:
eV; generating settings determine meaning.
Format reference: locpot. QCBlender evidence: readers · validation.
VASP ELFCARELFCAR
Format reference: ELFCAR · producer_defined
Periodic ELF grids, not density or MO amplitudes. Preserve cell and spin conventions.
Suggested priority: P3 · No direct input support
Original-format writing: Not implemented in the audited import/export paths
| Physical quantity / data | Representation | Import | Parse | Compute | Visualize | Export |
|---|---|---|---|---|---|---|
| Electron localization function3D scalar field | Stored | Not supported | Not supported | Not applicable | Not supported | Not supported |
- Electron localization function
- Only when the relevant records are present and valid. Units:
dimensionless.
Format reference: elfcar. QCBlender evidence: readers · validation.
Source registry and authority
Original-manual mirrors and implementation documentation are labeled explicitly. No third-party manual snapshots are redistributed; no byte-level source snapshot hashes are claimed.
- Open Babel: XYZ Cartesian coordinates —
primary_implementation_documentation; online documentation; Format definition. De facto description, not an official universal XYZ specification. - Gaussian 09: Structure of the Formatted Checkpoint File —
original_manual_mirror; Gaussian 09; FCHK version 3; Basis set data; labels; units. Original producer manual hosted by a university. The current gaussian.com/formchk/ endpoint could not be retrieved; do not label this a freshly verified G16 specification. - Gaussian 09: formchk utility —
original_manual_mirror; Gaussian 09; Invocation; version selection. - Gaussian 09: cubegen utility and output layouts —
original_manual_mirror; Gaussian 09; kind; output file formats. Producer profile; variants are not all interchangeable. Current gaussian.com/cubegen/ could not be retrieved. - cclib parsed data —
primary_implementation_documentation; 1.8.1; atomcoords; atomcharges; moments; vibrational and electronic properties. Describes parser data, not a universal log-file schema or QCBlender coverage. - The Molden Format —
creator_specification; online specification; includes Molden 4.4 conventions; Atoms; GTO; MO; geometries; vibrations. - WFX file format specification —
creator_specification; 1.0.4c; Required tags; primitive functions; MO data; EDF. WFX is XML-like but is not well-formed XML. - IOData WFN reader/writer —
primary_implementation_documentation; online IOData source; load_one; primitive expansion. Implementation reference, not an asserted universal original WFN standard. - IOData MWFN reader and original-format reference —
primary_implementation_documentation; online IOData source; MWFN convention and load_one. Primary implementation cross-check for the separately linked original MWFN definition. Producer website was not retrievable; current-format extensions need confirmation before reader implementation. - libAtoms Extended XYZ specification —
creator_specification; main README as inspected; Extended XYZ specification; key/value metadata; Properties; Lattice. Separate profile from strict four-column XYZ. Force/energy meanings require producer conventions. - ORCA: orca_2json —
producer_manual; 6.1; Invocation; MOs; basis sets; densities. Density export requires corresponding .densities data; JSON is a container, this is an ORCA-specific schema. - ORCA utility programs —
producer_manual; 6.1; orca_2mkl; interchange utilities. - ORCA running and generated files —
producer_manual; 6.1; Output files; GBW. Documents user-level contents, not a stable public binary byte layout. - ORCA vibrational frequencies —
producer_manual; 6.1; Hessian files; frequency calculations. - wwPDB coordinate format —
maintainer_specification; 3.3; ATOM; HETATM; MODEL. Defines the PDB container. Multiwfn CP/ESP conventions are separate producer profiles. - RFC 4180: CSV —
informational_rfc; 4180; Section 2. Informational RFC, not a chemistry schema; QCBlender requires specific headers and meanings. - APBS OpenDX scalar-data profile —
producer_manual; online APBS documentation; Regular-grid scalar data. Only the APBS scalar profile is assessed here, not every OpenDX object type. - VTK XML file formats —
maintainer_specification; online VTK documentation; ImageData; PointData; CellData; DataArray. Named arrays need an independent physical-quantity/unit contract. - VASP CHGCAR —
producer_manual; online VASP wiki; Charge density; spin blocks; PAW data. VASP grid normalization and periodic-cell semantics must be retained. - VASP LOCPOT —
producer_manual; online VASP wiki; Local-potential file. Potential definition depends on generating settings; not automatically molecular ESP. - VASP ELFCAR —
producer_manual; online VASP wiki; Electron localization function grid. - QCBlender: qcblender/readers.py —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; read_source; read_fchk. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - QCBlender user guide: dedicated analysis and import/export routing —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; Dedicated profiles and CSV headers. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - QCBlender: qcblender/external_results.py —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; PDB/TXT record syntax. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - QCBlender: qcblender/data_export.py —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; available_exports; _tables. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - QCBlender: qcblender/aicd.py —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; FORMAT; parse_dump; import_aicd. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - QCBlender: docs/VALIDATION.md —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; Input/scientific boundaries. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - QCBlender: README.md —
project_contract; 658b686915686c0c0a034dc1473e308190800b34; Project Saving & Scientific Constraints. Pinned local source reviewed; remote availability is not asserted. Repository-specific semantics, not a general external standard. - mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange —
creator_preprint; Version 6, 2022-07-18; DOI 10.26434/chemrxiv-2021-lt04f-v6; Abstract, version history and supplementary-material entry. Original definition reference. Detailed fields in this audit were cross-checked against the separately linked IOData implementation; the full PDF and supplements were not analyzed here. - ORCA 6.1: Vibrational spectroscopy —
producer_manual; 6.1; 5.18.4 Raman spectra; 5.18.7 normal modes; 5.18.8 HESS sections. Producer manual inspected 2026-11-06. Format content is distinct from the narrower QCBlender parser and unit gates.