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vibe-qc documentation
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Getting started

  • Installation
  • Quickstart, your first 30 minutes
  • Using Claude to drive vibe-qc
  • Running vibe-qc
  • Good practices
  • Troubleshooting
  • Updating vibe-qc
  • Building and running vibe-qc on a uni cluster
  • Tour of the vibe-qc API
  • Tutorial
    • Introduction: a course in computational quantum chemistry
    • Molecular Hartree-Fock
    • Molecular DFT (RKS)
    • Open-shell systems (Unrestricted, Restricted-Open-Shell)
    • Initial guesses: a hands-on walkthrough
    • Post-SCF properties: charges, bonds, dipole
    • Orbital and density visualization
    • Geometry optimization
    • Vibrational frequencies
    • Thermodynamics at temperature
    • Molecular dynamics (NVE, NVT, NPT)
    • Nudged elastic band: reaction paths and transition states
    • Relaxed potential-energy surface scans
    • Solvation in water (CPCM)
    • Basis-set convergence
    • Pt cluster with LANL2DZ: heavy-element ECPs
    • DFT functional comparison
    • Dispersion corrections (D3-BJ)
    • Double hybrid: B2PLYP step by step
    • Range-separated hybrids: ωB97X and the HOMO ≈ −IP property
    • Modern functionals: VV10 and the ωB97X-V / ωB97M-V wave
    • RIJCOSX SCF and analytic gradients on glycine
    • Stiff molecular SCF: rescuing oscillation with EDIIS+DIIS
    • Second-order SCF: Newton, SOSCF, and TRAH
    • Excited states with TDDFT
    • Natural orbitals and the idempotency diagnostic
    • Verifying an RI-MP2 auxiliary basis
    • Canonical CCSD(T): the gold-standard reference
    • Local correlation with DLPNO
    • Non-mean-field solvers: Selected-CI, DMRG, v2RDM, and transcorrelated methods
    • Multireference: CASSCF, CASPT2, NEVPT2
    • MSINDO: semiempirical INDO
    • Semiempirical DFTB: fast preoptimization
    • More semiempirical methods: PM6 and GFN2-xTB
    • Machine-learning interatomic potentials with MACE
    • Periodic HF on a 1D H chain
    • Periodic KS-DFT
    • Madelung constants via Ewald summation
    • k-points, the Brillouin zone, and Bloch phase
    • The cyclic cluster model (CCM)
    • AICCM2026DEV-B: a 1D, 2D, and 3D backend check
    • Experimental B-stream occupied localization
    • H-chain BvK equivalence: vibe-qc’s CCM ancestor
    • The equidistant H chain: a 1D metal on a cyclic ring
    • Choosing a periodic method: GDF, BIPOLE, and GPW / GAPW
    • Periodic SCF on a grid: the GPW route
    • All-electron plane waves: the GAPW route
    • Band structure and density of states
    • LiH at multiple k-points: KRHF vs Peintinger 2013
    • Projected density of states (PDOS)
    • Smearing for metals: Fermi-Dirac, Methfessel-Paxton, and cold smearing
    • The Gilat-Raubenheimer net: metallic Brillouin-zone integration
    • DFT+U for correlated transition-metal oxides
    • Why solid-state calculations use pob-TZVP
    • Solid-state walkthrough: LiH rocksalt with pob-TZVP
    • Periodic geometry optimization
    • MgO from the Materials Project: vqfetch end-to-end
    • Slabs and adsorption: the ab-initio surface workflow
    • Open-shell Green’s-function surface embedding
    • Peierls dimerisation of a 1D H-chain
    • Open-shell Mg⁺• in a periodic box: UHF GDF with Makov-Payne
    • Periodic orbital cubes and XSF files
    • Tight-cell DFT with the periodic Becke partition
    • Periodic SCF convergence: damping, DIIS, and level shifts
    • Symmetry-aware storage of lattice integrals (SYM3a)
    • XSF and BXSF: periodic volumetric visualisation
    • Running in parallel
    • Submitting a job to a remote machine with vq
    • Fetching external data with vqfetch
    • Reproducing a reference output
    • The QVF file format, end to end
    • Auto-citations: from .out to manuscript bibliography
    • Viewing geometries, orbitals, and vibrations with MolTUI
    • vibe-view: an end-to-end walkthrough
    • Cross-validating against ORCA, Psi4, and PySCF

User guide

  • User guide
    • Molecules
    • Basis sets
    • Molecular basis-set optimisation
    • Functionals
    • ROHF and ROKS (restricted open-shell SCF)
    • MP2 and double hybrids
    • Canonical CCSD and CCSD(T)
    • DLPNO methods (MP2, CCSD, CCSD(T))
    • Non-mean-field solvers (vibeqc.solvers)
    • Composite “3c” methods
    • Machine-learning interatomic potentials (MACE)
    • Semiempirical Methods
    • Semiempirical and MACE method comparison
    • MSINDO (semiempirical INDO)
    • The data_library/ parameter-storage standard
    • Effective core potentials (ECPs)
    • Implicit solvation (CPCM / COSMO)
    • Density fitting (RIJ / RIJK / RIJCOSX)
    • Periodic systems
    • Crystal lattices
    • Slabs and adsorbates
    • Green’s-function surface embedding
    • k-point meshes
    • Multi-k periodic SCF
    • Ewald summation in periodic systems
    • BIPOLE: Ewald-J-split periodic HF and DFT
    • Plane-wave Hartree-J via GPW / GAPW
    • Periodic-SCF methods: BIPOLE, GDF, GPW / GAPW
    • Periodic JK routes, method-family parity policy
    • The cyclic cluster model (CCM)
    • AICCM2026DEV-B (experimental)
    • AICCM2026DEV-B: an independent finite-torus derivation
    • AICCM2026DEV-B decisions and open questions
    • DFT+U (Hubbard correction)
    • Relaxed coordinate scans
    • SCF convergence
    • Smearing (fractional occupations for periodic SCF)
    • Metallic BZ integration: the Gilat-Raubenheimer net
    • SCF Fock-build modes
    • Initial guesses
    • Linear dependence and screening in periodic SCF
    • Memory budget
    • Settings introspection
    • Keyword index
    • BLAS + LAPACK backend
    • ASE integration
    • Nudged Elastic Band (NEB)
    • Molecular dynamics
    • External QC codes (ORCA / Psi4 / others)
    • External structures (vqfetch)
    • Moving from PySCF
    • Moving from CRYSTAL
    • Moving from ORCA
    • Moving from Gaussian
    • Experimental reference data (vqfetch reference)
    • Input scripts and output files
    • Automatic citations
    • Post-SCF properties
    • Band structure and density of states
    • Volumetric data: cube, XSF, and BXSF files
    • vibe-view: interactive viewer
    • The vq calculation queue
    • Running vibe-qc from Jupyter Lab

Reference

  • Python API reference
    • vibeqc.Atom
    • vibeqc.Molecule
    • vibeqc.BasisSet
    • vibeqc.ShellInfo
    • vibeqc.from_xyz
    • vibeqc.RHFOptions
    • vibeqc.RHFResult
    • vibeqc.run_rhf
    • vibeqc.UHFOptions
    • vibeqc.UHFResult
    • vibeqc.run_uhf
    • vibeqc.RKSOptions
    • vibeqc.RKSResult
    • vibeqc.run_rks
    • vibeqc.UKSOptions
    • vibeqc.UKSResult
    • vibeqc.run_uks
    • vibeqc.MP2Result
    • vibeqc.run_mp2
    • vibeqc.UMP2Result
    • vibeqc.run_ump2
    • vibeqc.CCSDOptions
    • vibeqc.CCSDResult
    • vibeqc.CCSDIteration
    • vibeqc.run_ccsd
    • vibeqc.chemical_core_orbital_count
    • vibeqc.run_job
    • vibeqc.write_molden
    • vibeqc.write_orca_hess
    • vibeqc.write_xyz_trajectory
    • vibeqc.write_opt_trajectory
    • vibeqc.normal_mode_trajectory
    • vibeqc.format_scf_trace
    • vibeqc.log_scf_trace
    • vibeqc.compute_overlap
    • vibeqc.compute_kinetic
    • vibeqc.compute_nuclear
    • vibeqc.compute_eri
    • vibeqc.compute_gradient
    • vibeqc.compute_gradient_uhf
    • vibeqc.compute_gradient_rks
    • vibeqc.compute_gradient_uks
    • vibeqc.Functional
    • vibeqc.XCKind
    • vibeqc.build_grid
    • vibeqc.Grid
    • vibeqc.GridOptions
    • vibeqc.evaluate_ao
    • vibeqc.evaluate_ao_with_gradient
    • vibeqc.PeriodicSystem
    • vibeqc.LatticeCell
    • vibeqc.LatticeMatrixSet
    • vibeqc.LatticeSumOptions
    • vibeqc.CoulombMethod
    • vibeqc.BlochKMesh
    • vibeqc.BandDiag
    • vibeqc.direct_lattice_cells
    • vibeqc.bloch_sum
    • vibeqc.monkhorst_pack
    • vibeqc.diagonalize_bloch
    • vibeqc.compute_overlap_lattice
    • vibeqc.compute_kinetic_lattice
    • vibeqc.compute_nuclear_lattice
    • vibeqc.nuclear_repulsion_per_cell
    • vibeqc.compute_nuclear_erfc_lattice
    • vibeqc.EwaldOptions
    • vibeqc.ewald_point_charge_energy
    • vibeqc.ewald_nuclear_repulsion
    • vibeqc.build_jk_gamma_molecular_limit
    • vibeqc.build_fock_2e_real_space
    • vibeqc.build_xc_periodic
    • vibeqc.real_space_density_from_kpoints
    • vibeqc.PeriodicRHFOptions
    • vibeqc.PeriodicRHFResult
    • vibeqc.run_rhf_periodic_gamma
    • vibeqc.PeriodicSCFOptions
    • vibeqc.run_rhf_periodic
    • vibeqc.PeriodicKSOptions
    • vibeqc.PeriodicKSResult
    • vibeqc.run_rks_periodic
    • vibeqc.AtomicRadialGrid
    • vibeqc.default_alpha_for_element
    • vibeqc.lebedev_supported_orders
    • vibeqc.Crystal
    • vibeqc.SpaceGroup
    • vibeqc.SymmetryOp
    • vibeqc.IrreducibleKMesh
    • vibeqc.SymmetriseReport
    • vibeqc.SymmetriseResult
    • vibeqc.SymmetrisedOrbitIntegralResult
    • vibeqc.analyze_symmetry
    • vibeqc.attach_symmetry
    • vibeqc.detect_spacegroup
    • vibeqc.symmetrise
    • vibeqc.to_primitive
    • vibeqc.irreducible_kpoints
    • vibeqc.compute_overlap_lattice_symmetrised_with_orbits
    • vibeqc.compute_kinetic_lattice_symmetrised_with_orbits
    • vibeqc.compute_nuclear_lattice_symmetrised_with_orbits
    • vibeqc.read_cif
    • vibeqc.read_poscar
    • vibeqc.write_poscar
    • vibeqc.spglib_version
    • vibeqc.mulliken_charges
    • vibeqc.loewdin_charges
    • vibeqc.mayer_bond_orders
    • vibeqc.dipole_moment
    • vibeqc.DipoleMoment
    • vibeqc.center_of_mass
    • vibeqc.compute_dipole
    • vibeqc.DipoleIntegrals
    • vibeqc.ProgressLogger
    • vibeqc.resolve_progress
    • vibeqc.system_info
    • vibeqc.write_system_manifest
    • vibeqc.PerfTracker
    • vibeqc.PerfScope
    • vibeqc.perf_log
    • vibeqc.active_tracker
    • vibeqc.format_perf_report
    • vibeqc.StructuredLog
    • vibeqc.structured_log
    • vibeqc.active_structured_log
    • vibeqc.run_fingerprint
    • vibeqc.dump_on_failure
    • vibeqc.load_dump
    • vibeqc.classify_failure
    • vibeqc.crash_dump_context
    • vibeqc.MemoryEstimate
    • vibeqc.InsufficientMemoryError
    • vibeqc.estimate_memory
    • vibeqc.check_memory
    • vibeqc.available_memory_bytes
    • vibeqc.format_memory_report
    • vibeqc.VIBEQC_VERSION
    • vibeqc.banner
    • vibeqc.print_banner
    • vibeqc.library_versions
    • vibeqc.libint_version
    • vibeqc.libxc_version
    • vibeqc.spglib_version
    • vibeqc.basis_crystal
    • vibeqc.KPath
    • vibeqc.BandStructure
    • vibeqc.DensityOfStates
    • vibeqc.kpath_from_segments
    • vibeqc.band_structure
    • vibeqc.band_structure_hcore
    • vibeqc.density_of_states
    • vibeqc.density_of_states_hcore
    • vibeqc.plot.band_structure_figure
    • vibeqc.plot.dos_figure
    • vibeqc.plot.bands_dos_figure
    • vibeqc.CubeGrid
    • vibeqc.make_uniform_grid
    • vibeqc.write_cube_density
    • vibeqc.write_cube_mo
    • vibeqc.write_cube_mos
    • vibeqc.write_xsf_structure
    • vibeqc.write_xsf_volume
    • vibeqc.write_bxsf
    • vibeqc.SCFAccelerator
    • vibeqc.InitialGuess
    • vibeqc.ADIIS
    • vibeqc.EDIIS
    • vibeqc.SCFMode
    • vibeqc.NewtonOptions
    • vibeqc.SOSCFOptions
    • vibeqc.SmearingOptions
    • vibeqc.Hamiltonian
    • vibeqc.solve_selected_ci
    • vibeqc.SelectedCIOptions
    • vibeqc.solve_dmrg
    • vibeqc.DMRGOptions
    • vibeqc.solve_v2rdm
    • vibeqc.V2RDMOptions
    • vibeqc.build_transcorrelated_hamiltonian
    • vibeqc.TranscorrelatedOptions
    • vibeqc.SolverResult
    • vibeqc.CISDOptions
    • vibeqc.CISDResult
    • vibeqc.cisd
    • vibeqc.solvers.generate_determinants
    • vibeqc.solvers.build_hamiltonian_matrix_unrestricted
    • vibeqc.solvers.diagonal_matrix_element_unrestricted
    • vibeqc.get_hf_orbital_provider
    • vibeqc.build_hamiltonian_mo
    • vibeqc.solvers.transform_hamiltonian
    • vibeqc.run_double_hybrid
    • vibeqc.DoubleHybridResult
    • vibeqc.run_wb97x_d
    • vibeqc.WB97XDResult
    • vibeqc.ShortRangeCorrection
    • vibeqc.MP2Options
    • vibeqc.compute_d3bj
    • vibeqc.compute_d4
    • vibeqc.compute_chg_dispersion
    • vibeqc.compute_gcp
    • vibeqc.eeq_charges
    • vibeqc.DispersionResult
    • vibeqc.D4Result
    • vibeqc.GCPResult
    • vibeqc.EEQResult
    • vibeqc.EEQOptions
    • vibeqc.PeriodicDispersionResult
    • vibeqc.CPCMResult
    • vibeqc.SolventResult
    • vibeqc.optimize_molecule
    • vibeqc.MolecularOptimizeResult
    • vibeqc.OptimizeResult
    • vibeqc.HessianFDOptions
    • vibeqc.HessianResult
    • vibeqc.CPHFOptions
    • vibeqc.NEBResult
    • vibeqc.ScanResult
    • vibeqc.run_rhf_periodic_gamma_gdf
    • vibeqc.run_krhf_periodic_gdf
    • vibeqc.run_krks_periodic_gdf
    • vibeqc.run_aiccm2026dev_b_rhf
    • vibeqc.run_aiccm2026dev_b_rks
    • vibeqc.run_aiccm2026dev_b_uhf
    • vibeqc.run_aiccm2026dev_b_uks
    • vibeqc.run_aiccm2026dev_b_mp2
    • vibeqc.run_aiccm2026dev_b_ccsd
    • vibeqc.run_aiccm2026dev_b_ccsd_t
    • vibeqc.run_aiccm2026dev_b_ump2
    • vibeqc.run_aiccm2026dev_b_uccsd
    • vibeqc.run_aiccm2026dev_b_uccsd_t
    • vibeqc.run_aiccm2026dev_b_dlpno_mp2
    • vibeqc.run_aiccm2026dev_b_dlpno_ccsd
    • vibeqc.run_aiccm2026dev_b_dlpno_ccsd_t
    • vibeqc.run_aiccm2026dev_b_dlpno_ump2
    • vibeqc.run_aiccm2026dev_b_dlpno_uccsd
    • vibeqc.run_aiccm2026dev_b_dlpno_uccsd_t
    • vibeqc.derive_aiccm2026dev_b_scf_properties
    • vibeqc.localize_aiccm2026dev_b_occupied
    • vibeqc.localize_aiccm2026dev_b_unrestricted_occupied
    • vibeqc.AICCM2026DevBLocalizationResult
    • vibeqc.AICCM2026DevBLocalizationMethod
    • vibeqc.projected_atomic_orbitals
    • vibeqc.build_pair_natural_orbitals
    • vibeqc.enumerate_pair_orbits
    • vibeqc.AICCM2026DevBLocalCorrelationSpace
    • vibeqc.build_aiccm2026dev_b_symmetry_plan
    • vibeqc.shell_pair_orbits
    • vibeqc.shell_quartet_orbits
    • vibeqc.AICCM2026DevBSymmetryPlan
    • vibeqc.AICCM2026DevBBackend
    • vibeqc.AICCM2026DevBMP2Result
    • vibeqc.AICCM2026DevBDLPNOMP2Result
    • vibeqc.AICCM2026DevBDLPNOCCSDResult
    • vibeqc.cyclic_gamma_mesh
    • vibeqc.wigner_seitz_representatives
    • vibeqc.pair_wigner_seitz_representatives
    • vibeqc.inverse_bloch_transform
    • vibeqc.AICCM2026DevBDiagnostics
    • vibeqc.run_rhf_periodic_gamma_ewald3d
    • vibeqc.run_rks_periodic_gamma_ewald3d
    • vibeqc.run_uhf_periodic_gamma_ewald3d
    • vibeqc.run_uks_periodic_gamma_ewald3d
    • vibeqc.run_rhf_periodic_multi_k_ewald3d
    • vibeqc.run_rks_periodic_multi_k_ewald3d
    • vibeqc.run_uhf_periodic_multi_k_ewald3d
    • vibeqc.run_pbc_bipole_rhf
    • vibeqc.run_pbc_bipole_uhf
    • vibeqc.run_pbc_bipole_rks
    • vibeqc.run_pbc_bipole_uks
    • vibeqc.run_periodic_job
    • vibeqc.PeriodicRHFGDFResult
    • vibeqc.PeriodicRHFEwaldResult
    • vibeqc.PeriodicRHFMultiKEwaldResult
    • vibeqc.PeriodicRKSEwaldResult
    • vibeqc.PeriodicRKSMultiKEwaldResult
    • vibeqc.PeriodicUHFEwaldResult
    • vibeqc.PeriodicUHFMultiKEwaldResult
    • vibeqc.PeriodicUKSEwaldResult
    • vibeqc.PeriodicUKSMultiKEwaldResult
    • vibeqc.PeriodicKRHFGDFResult
    • vibeqc.PeriodicKRKSGDFResult
    • vibeqc.PBCBipoleRHFResult
    • vibeqc.PBCBipoleUHFResult
    • vibeqc.PBCBipoleRKSResult
    • vibeqc.PBCBipoleUKSResult
    • vibeqc.PBCGDFResult
    • vibeqc.compute_gradient_periodic_rhf_gamma
    • vibeqc.compute_gradient_periodic_rks_gamma
    • vibeqc.compute_stress_tensor
    • vibeqc.hirshfeld_charges
    • vibeqc.HirshfeldResult
    • vibeqc.ECPCenter
    • vibeqc.auto_ecp_centers
    • vibeqc.compute_ecp_matrix
    • vibeqc.output.formats.qvf.write_qvf
    • vibeqc.output.formats.qvf.validate_qvf
    • vibeqc.output.formats.qvf.qvf_density_data
    • vibeqc.output.formats.qvf.qvf_mo_data
    • vibeqc.ThermoResult
  • Example outputs
  • Feature matrix
  • Experimental features
    • AICCM2026DEV-B PAO and PNO pipeline
    • AICCM2026DEV-B finite-torus space-group symmetry
  • AICCM — the aiccm2026dev-a line (experimental)
  • Validation and cross-code parity
  • Roadmap
  • Integrals first: the public integral primitives and their backends

Project

  • [v0.14.1] — 2026-06-24 — Bartlett’s Goose
  • [v0.14.0] — 2026-06-22 — Bartlett’s Goose
  • [v0.13.1] — 2026-06-17
  • [v0.13.0] — 2026-06-17 — Wisesa’s Fox
  • [v0.12.2] — 2026-06-12
  • [v0.12.1] — 2026-06-12
  • [v0.12.0] — 2026-06-12 — Knuth’s Beaver
  • [v0.11.4] — 2026-06-05
  • [v0.11.3] — 2026-06-04
  • [v0.11.2] — 2026-06-04
  • [v0.11.1] — 2026-06-03
  • [v0.11.0] — 2026-06-03 — Sun’s Stingray
  • [v0.10.5] — 2026-06-01
  • [v0.10.4] — 2026-06-01
  • [v0.10.3] — 2026-05-30
  • [v0.10.2] — 2026-05-29
  • [v0.10.1] — 2026-05-29
  • [v0.10.0] — 2026-05-27 — Pisani’s Penguin
  • [v0.9.1] — 2026-05-22
  • [v0.9.0] — 2026-05-22 — Knowles’s Kingfisher
  • Release process
  • Contributing to vibe-qc
  • Contributor setup, fresh-clone bootstrap and rebuild discipline
  • Support vibe-qc
  • Sponsors
  • How to cite vibe-qc
  • License + bundled-data inventory
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vibeqc.shell_quartet_orbits¶

vibeqc.shell_quartet_orbits(basis, plan)[source]¶

Partition intrinsic 8-fold-unique primitive shell quartets.

Parameters:
  • basis (vibeqc._vibeqc_core.BasisSet)

  • plan (AICCM2026DevBSymmetryPlan)

Return type:

tuple[tuple[tuple[tuple[int, int], tuple[int, int]], …], …]

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vibeqc.AICCM2026DevBSymmetryPlan
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vibeqc.shell_pair_orbits
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  • vibeqc.shell_quartet_orbits
    • shell_quartet_orbits()